CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	C2	¹A

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at HSEh1PBE/cc-pVTZ

	hartrees
Energy at 0K	-312.046207
Energy at 298.15K	-312.061746
HF Energy	-312.046207
Nuclear repulsion energy	316.051341

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at HSEh1PBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3123	3001	39.51
2	A₁	3053	2935	53.63
3	A₁	3042	2924	13.06
4	A₁	2963	2848	92.12
5	A₁	1529	1469	3.92
6	A₁	1503	1445	7.66
7	A₁	1489	1431	0.01
8	A₁	1454	1398	0.28
9	A₁	1409	1354	2.36
10	A₁	1338	1286	2.53
11	A₁	1183	1137	2.99
12	A₁	1082	1040	9.33
13	A₁	1027	987	16.15
14	A₁	928	892	7.73
15	A₁	433	417	0.49
16	A₁	321	308	0.24
17	A₁	103	99	0.14
18	A₂	3113	2992	0.00
19	A₂	3086	2966	0.00
20	A₂	2985	2869	0.00
21	A₂	1494	1435	0.00
22	A₂	1315	1264	0.00
23	A₂	1266	1217	0.00
24	A₂	1177	1132	0.00
25	A₂	895	861	0.00
26	A₂	763	733	0.00
27	A₂	229	220	0.00
28	A₂	140	135	0.00
29	A₂	77	74	0.00
30	B₁	3114	2992	110.83
31	B₁	3086	2966	5.89
32	B₁	2981	2865	102.73
33	B₁	1494	1436	15.59
34	B₁	1318	1266	1.09
35	B₁	1274	1224	3.64
36	B₁	1199	1153	4.03
37	B₁	908	872	2.92
38	B₁	765	735	4.26
39	B₁	230	222	0.30
40	B₁	158	152	4.65
41	B₁	57	55	0.21
42	B₂	3123	3001	21.08
43	B₂	3053	2934	4.26
44	B₂	3042	2924	35.69
45	B₂	2952	2837	15.26
46	B₂	1513	1454	9.35
47	B₂	1500	1441	0.32
48	B₂	1487	1430	2.46
49	B₂	1408	1353	5.74
50	B₂	1406	1351	32.14
51	B₂	1324	1272	7.92
52	B₂	1187	1141	255.36
53	B₂	1132	1088	2.05
54	B₂	1067	1025	0.14
55	B₂	905	870	1.94
56	B₂	518	498	5.08
57	B₂	249	239	0.56

Unscaled Zero Point Vibrational Energy (zpe) 42484.4 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 40831.7 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/cc-pVTZ

A	B	C
0.45568	0.02679	0.02604

See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.394
C2	0.000	1.171	-0.381
C3	0.000	-1.171	-0.381
C4	0.000	2.375	0.532
C5	0.000	-2.375	0.532
C6	0.000	3.682	-0.241
C7	0.000	-3.682	-0.241
H8	0.885	1.192	-1.037
H9	-0.885	1.192	-1.037
H10	-0.885	-1.192	-1.037
H11	0.885	-1.192	-1.037
H12	0.876	2.318	1.183
H13	-0.876	2.318	1.183
H14	-0.876	-2.318	1.183
H15	0.876	-2.318	1.183
H16	0.000	4.540	0.433
H17	-0.881	3.766	-0.881
H18	0.881	3.766	-0.881
H19	0.000	-4.540	0.433
H20	0.881	-3.766	-0.881
H21	-0.881	-3.766	-0.881

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
O1		1.4043	1.4043	2.3790	2.3790	3.7368	3.7368	2.0620	2.0620	2.0620	2.0620	2.6006	2.6006	2.6006	2.6006	4.5400	4.0730	4.0730	4.5400	4.0730	4.0730
C2	1.4043		2.3422	1.5111	3.6619	2.5152	4.8556	1.1017	1.1017	2.6072	2.6072	2.1283	2.1283	3.9227	3.9227	3.4657	2.7863	2.7863	5.7687	5.0406	5.0406
C3	1.4043	2.3422		3.6619	1.5111	4.8556	2.5152	2.6072	2.6072	1.1017	1.1017	3.9227	3.9227	2.1283	2.1283	5.7687	5.0406	5.0406	3.4657	2.7863	2.7863
C4	2.3790	1.5111	3.6619		4.7500	1.5191	6.1066	2.1554	2.1554	3.9963	3.9963	1.0931	1.0931	4.8180	4.8180	2.1671	2.1706	2.1706	6.9156	6.3635	6.3635
C5	2.3790	3.6619	1.5111	4.7500		6.1066	1.5191	3.9963	3.9963	2.1554	2.1554	4.8180	4.8180	1.0931	1.0931	6.9156	6.3635	6.3635	2.1671	2.1706	2.1706
C6	3.7368	2.5152	4.8556	1.5191	6.1066		7.3649	2.7601	2.7601	5.0177	5.0177	2.1586	2.1586	6.2289	6.2289	1.0907	1.0926	1.0926	8.2499	7.5282	7.5282
C7	3.7368	4.8556	2.5152	6.1066	1.5191	7.3649		5.0177	5.0177	2.7601	2.7601	6.2289	6.2289	2.1586	2.1586	8.2499	7.5282	7.5282	1.0907	1.0926	1.0926
H8	2.0620	1.1017	2.6072	2.1554	3.9963	2.7601	5.0177		1.7692	2.9688	2.3841	2.4897	3.0494	4.5111	4.1533	3.7619	3.1258	2.5792	5.9832	4.9610	5.2659
H9	2.0620	1.1017	2.6072	2.1554	3.9963	2.7601	5.0177	1.7692		2.3841	2.9688	3.0494	2.4897	4.1533	4.5111	3.7619	2.5792	3.1258	5.9832	5.2659	4.9610
H10	2.0620	2.6072	1.1017	3.9963	2.1554	5.0177	2.7601	2.9688	2.3841		1.7692	4.5111	4.1533	2.4897	3.0494	5.9832	4.9610	5.2659	3.7619	3.1258	2.5792
H11	2.0620	2.6072	1.1017	3.9963	2.1554	5.0177	2.7601	2.3841	2.9688	1.7692		4.1533	4.5111	3.0494	2.4897	5.9832	5.2659	4.9610	3.7619	2.5792	3.1258
H12	2.6006	2.1283	3.9227	1.0931	4.8180	2.1586	6.2289	2.4897	3.0494	4.5111	4.1533		1.7523	4.9556	4.6355	2.5038	3.0743	2.5224	6.9540	6.4251	6.6611
H13	2.6006	2.1283	3.9227	1.0931	4.8180	2.1586	6.2289	3.0494	2.4897	4.1533	4.5111	1.7523		4.6355	4.9556	2.5038	2.5224	3.0743	6.9540	6.6611	6.4251
H14	2.6006	3.9227	2.1283	4.8180	1.0931	6.2289	2.1586	4.5111	4.1533	2.4897	3.0494	4.9556	4.6355		1.7523	6.9540	6.4251	6.6611	2.5038	3.0743	2.5224
H15	2.6006	3.9227	2.1283	4.8180	1.0931	6.2289	2.1586	4.1533	4.5111	3.0494	2.4897	4.6355	4.9556	1.7523		6.9540	6.6611	6.4251	2.5038	2.5224	3.0743
H16	4.5400	3.4657	5.7687	2.1671	6.9156	1.0907	8.2499	3.7619	3.7619	5.9832	5.9832	2.5038	2.5038	6.9540	6.9540		1.7613	1.7613	9.0798	8.4558	8.4558
H17	4.0730	2.7863	5.0406	2.1706	6.3635	1.0926	7.5282	3.1258	2.5792	4.9610	5.2659	3.0743	2.5224	6.4251	6.6611	1.7613		1.7628	8.4558	7.7365	7.5330
H18	4.0730	2.7863	5.0406	2.1706	6.3635	1.0926	7.5282	2.5792	3.1258	5.2659	4.9610	2.5224	3.0743	6.6611	6.4251	1.7613	1.7628		8.4558	7.5330	7.7365
H19	4.5400	5.7687	3.4657	6.9156	2.1671	8.2499	1.0907	5.9832	5.9832	3.7619	3.7619	6.9540	6.9540	2.5038	2.5038	9.0798	8.4558	8.4558		1.7613	1.7613
H20	4.0730	5.0406	2.7863	6.3635	2.1706	7.5282	1.0926	4.9610	5.2659	3.1258	2.5792	6.4251	6.6611	3.0743	2.5224	8.4558	7.7365	7.5330	1.7613		1.7628
H21	4.0730	5.0406	2.7863	6.3635	2.1706	7.5282	1.0926	5.2659	4.9610	2.5792	3.1258	6.6611	6.4251	2.5224	3.0743	8.4558	7.5330	7.7365	1.7613	1.7628

picture of di-n-propyl ether state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	109.323	O1	C2	H8	110.155
O1	C2	H9	110.155	O1	C3	C5	109.323
O1	C3	H10	110.155	O1	C3	H11	110.155
C2	O1	C3	113.017	C2	C4	C6	112.205
C2	C4	H12	108.558	C2	C4	H13	108.558
C3	C5	C7	112.205	C3	C5	H14	108.558
C3	C5	H15	108.558	C4	C2	H8	110.177
C4	C2	H9	110.177	C4	C6	H16	111.219
C4	C6	H17	111.380	C4	C6	H18	111.380
C5	C3	H10	110.177	C5	C3	H11	110.177
C5	C7	H19	111.219	C5	C7	H20	111.380
C5	C7	H21	111.380	C6	C4	H12	110.388
C6	C4	H13	110.388	C7	C5	H14	110.388
C7	C5	H15	110.388	H8	C2	H9	106.830
H10	C3	H11	106.830	H12	C4	H13	106.555
H14	C5	H15	106.555	H16	C6	H17	107.556
H16	C6	H18	107.556	H17	C6	H18	107.549
H19	C7	H20	107.556	H19	C7	H21	107.556
H20	C7	H21	107.549

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.272
2	C	0.046
3	C	0.046
4	C	-0.162
5	C	-0.162
6	C	-0.309
7	C	-0.309
8	H	0.043
9	H	0.043
10	H	0.043
11	H	0.043
12	H	0.094
13	H	0.094
14	H	0.094
15	H	0.094
16	H	0.104
17	H	0.091
18	H	0.091
19	H	0.104
20	H	0.091
21	H	0.091

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-0.853	0.853
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.992	0.000	0.000
y	0.000	-44.086	0.000
z	0.000	0.000	-47.440

Traceless
	x	y	z
x	-0.229	0.000	0.000
y	0.000	2.630	0.000
z	0.000	0.000	-2.401

Polar
3z²-r²	-4.802
x²-y²	-1.906
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.146	0.000	0.000
y	0.000	14.760	0.000
z	0.000	0.000	10.714

<r²> (average value of r²) Å²

<r²>	430.417
(<r²>)^1/2	20.746

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HSEh1PBE/cc-pVTZ

	hartrees
Energy at 0K	-312.046590
Energy at 298.15K	-312.062326
HF Energy	-312.046590
Nuclear repulsion energy	326.139047

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at HSEh1PBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3134	3012	7.00
2	A	3115	2994	54.88
3	A	3083	2963	10.56
4	A	3048	2929	4.96
5	A	3046	2927	5.32
6	A	2993	2876	12.26
7	A	2964	2849	93.95
8	A	1523	1464	4.72
9	A	1504	1446	4.74
10	A	1489	1431	5.79
11	A	1472	1415	0.73
12	A	1448	1391	3.05
13	A	1406	1352	2.16
14	A	1376	1323	0.03
15	A	1315	1264	3.63
16	A	1270	1221	0.19
17	A	1183	1137	8.49
18	A	1149	1105	9.36
19	A	1100	1057	7.73
20	A	964	927	7.14
21	A	922	886	6.83
22	A	912	876	0.06
23	A	752	723	0.08
24	A	483	464	0.05
25	A	332	319	0.27
26	A	266	256	0.54
27	A	166	160	0.06
28	A	111	107	0.03
29	A	45	44	0.00
30	B	3134	3012	45.65
31	B	3115	2994	26.37
32	B	3083	2963	24.22
33	B	3048	2929	83.89
34	B	3046	2927	30.39
35	B	2988	2872	94.79
36	B	2954	2839	18.16
37	B	1505	1446	0.12
38	B	1502	1444	13.98
39	B	1488	1430	10.01
40	B	1472	1415	5.01
41	B	1408	1353	15.69
42	B	1393	1339	24.90
43	B	1371	1318	13.81
44	B	1305	1255	3.94
45	B	1278	1229	6.81
46	B	1190	1144	127.23
47	B	1178	1132	68.49
48	B	1115	1072	13.27
49	B	1035	995	33.11
50	B	934	898	1.01
51	B	892	857	0.54
52	B	785	755	2.66
53	B	499	479	1.39
54	B	324	311	0.62
55	B	217	209	1.80
56	B	166	159	3.75
57	B	75	73	1.22

Unscaled Zero Point Vibrational Energy (zpe) 42536.6 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 40882.0 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/cc-pVTZ

A	B	C
0.18264	0.03707	0.03534

See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.104
C2	0.016	1.172	0.879
C3	-0.016	-1.172	0.879
C4	0.000	2.377	-0.033
C5	0.000	-2.377	-0.033
C6	-1.265	2.479	-0.869
C7	1.265	-2.479	-0.869
H8	-0.860	1.191	1.548
H9	0.911	1.187	1.518
H10	0.860	-1.191	1.548
H11	-0.911	-1.187	1.518
H12	0.878	2.329	-0.684
H13	0.118	3.271	0.587
H14	-0.878	-2.329	-0.684
H15	-0.118	-3.271	0.587
H16	-1.239	3.352	-1.524
H17	-1.390	1.592	-1.490
H18	-2.149	2.567	-0.232
H19	1.239	-3.352	-1.524
H20	1.390	-1.592	-1.490
H21	2.149	-2.567	-0.232

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
O1		1.4054	1.4054	2.3811	2.3811	2.9483	2.9483	2.0600	2.0591	2.0600	2.0591	2.6110	3.3083	2.6110	3.3083	3.9263	2.6474	3.3651	3.9263	2.6474	3.3651
C2	1.4054		2.3440	1.5119	3.6646	2.5308	4.2364	1.1020	1.1003	2.5968	2.6138	2.1278	2.1216	3.9372	4.4543	3.4782	2.7871	2.8052	5.2661	3.8917	4.4464
C3	1.4054	2.3440		3.6646	1.5119	4.2364	2.5308	2.5968	2.6138	1.1020	1.1003	3.9372	4.4543	2.1278	2.1216	5.2661	3.8917	4.4464	3.4782	2.7871	2.8052
C4	2.3811	1.5119	3.6646		4.7544	1.5196	5.0874	2.1559	2.1574	3.9964	3.9927	1.0937	1.0939	4.8318	5.6831	2.1690	2.1614	2.1668	6.0476	4.4510	5.3952
C5	2.3811	3.6646	1.5119	4.7544		5.0874	1.5196	3.9964	3.9927	2.1559	2.1574	4.8318	5.6831	1.0937	1.0939	6.0476	4.4510	5.3952	2.1690	2.1614	2.1668
C6	2.9483	2.5308	4.2364	1.5196	5.0874		5.5665	2.7683	3.4791	4.8812	4.3890	2.1561	2.1580	4.8276	6.0412	1.0912	1.0901	1.0930	6.3792	4.9004	6.1263
C7	2.9483	4.2364	2.5308	5.0874	1.5196	5.5665		4.8812	4.3890	2.7683	3.4791	4.8276	6.0412	2.1561	2.1580	6.3792	4.9004	6.1263	1.0912	1.0901	1.0930
H8	2.0600	1.1020	2.5968	2.1559	3.9964	2.7683	4.8812		1.7717	2.9381	2.3786	3.0494	2.4913	4.1683	4.6241	3.7743	3.1100	2.5932	5.8714	4.6948	5.1332
H9	2.0591	1.1003	2.6138	2.1574	3.9927	3.4791	4.3890	1.7717		2.3786	2.9929	2.4812	2.4166	4.5184	4.6689	4.3082	3.8095	3.7862	5.4734	4.1236	4.3234
H10	2.0600	2.5968	1.1020	3.9964	2.1559	4.8812	2.7683	2.9381	2.3786		1.7717	4.1683	4.6241	3.0494	2.4913	5.8714	4.6948	5.1332	3.7743	3.1100	2.5932
H11	2.0591	2.6138	1.1003	3.9927	2.1574	4.3890	3.4791	2.3786	2.9929	1.7717		4.5184	4.6689	2.4812	2.4166	5.4734	4.1236	4.3234	4.3082	3.8095	3.7862
H12	2.6110	2.1278	3.9372	1.0937	4.8318	2.1561	4.8276	3.0494	2.4812	4.1683	4.5184		1.7546	4.9786	5.8282	2.4958	2.5174	3.0697	5.7540	4.0363	5.0794
H13	3.3083	2.1216	4.4543	1.0939	5.6831	2.1580	6.0412	2.4913	2.4166	4.6241	4.6689	1.7546		5.8282	6.5458	2.5098	3.0667	2.5106	7.0402	5.4389	6.2356
H14	2.6110	3.9372	2.1278	4.8318	1.0937	4.8276	2.1561	4.1683	4.5184	3.0494	2.4812	4.9786	5.8282		1.7546	5.7540	4.0363	5.0794	2.4958	2.5174	3.0697
H15	3.3083	4.4543	2.1216	5.6831	1.0939	6.0412	2.1580	4.6241	4.6689	2.4913	2.4166	5.8282	6.5458	1.7546		7.0402	5.4389	6.2356	2.5098	3.0667	2.5106
H16	3.9263	3.4782	5.2661	2.1690	6.0476	1.0912	6.3792	3.7743	4.3082	5.8714	5.4734	2.4958	2.5098	5.7540	7.0402		1.7662	1.7640	7.1463	5.5995	6.9413
H17	2.6474	2.7871	3.8917	2.1614	4.4510	1.0901	4.9004	3.1100	3.8095	4.6948	4.1236	2.5174	3.0667	4.0363	5.4389	1.7662		1.7635	5.5995	4.2276	5.6049
H18	3.3651	2.8052	4.4464	2.1668	5.3952	1.0930	6.1263	2.5932	3.7862	5.1332	4.3234	3.0697	2.5106	5.0794	6.2356	1.7640	1.7635		6.9413	5.6049	6.6966
H19	3.9263	5.2661	3.4782	6.0476	2.1690	6.3792	1.0912	5.8714	5.4734	3.7743	4.3082	5.7540	7.0402	2.4958	2.5098	7.1463	5.5995	6.9413		1.7662	1.7640
H20	2.6474	3.8917	2.7871	4.4510	2.1614	4.9004	1.0901	4.6948	4.1236	3.1100	3.8095	4.0363	5.4389	2.5174	3.0667	5.5995	4.2276	5.6049	1.7662		1.7635
H21	3.3651	4.4464	2.8052	5.3952	2.1668	6.1263	1.0930	5.1332	4.3234	2.5932	3.7862	5.0794	6.2356	3.0697	2.5106	6.9413	5.6049	6.6966	1.7640	1.7635

picture of di-n-propyl ether state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	109.361	O1	C2	H8	109.896
O1	C2	H9	109.932	O1	C3	C5	109.361
O1	C3	H10	109.896	O1	C3	H11	109.932
C2	O1	C3	113.014	C2	C4	C6	113.195
C2	C4	H12	108.428	C2	C4	H13	107.939
C3	C5	C7	113.195	C3	C5	H14	108.428
C3	C5	H15	107.939	C4	C2	H8	110.143
C4	C2	H9	110.363	C4	C6	H16	111.304
C4	C6	H17	110.759	C4	C6	H18	111.012
C5	C3	H10	110.143	C5	C3	H11	110.363
C5	C7	H19	111.304	C5	C7	H20	110.759
C5	C7	H21	111.012	C6	C4	H12	110.121
C6	C4	H13	110.260	C7	C5	H14	110.121
C7	C5	H15	110.260	H8	C2	H9	107.121
H10	C3	H11	107.121	H12	C4	H13	106.657
H14	C5	H15	106.657	H16	C6	H17	108.129
H16	C6	H18	107.728	H17	C6	H18	107.762
H19	C7	H20	108.129	H19	C7	H21	107.728
H20	C7	H21	107.762

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.285
2	C	0.028
3	C	0.028
4	C	-0.162
5	C	-0.162
6	C	-0.296
7	C	-0.296
8	H	0.047
9	H	0.060
10	H	0.047
11	H	0.060
12	H	0.091
13	H	0.085
14	H	0.091
15	H	0.085
16	H	0.096
17	H	0.107
18	H	0.085
19	H	0.096
20	H	0.107
21	H	0.085

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.938	0.938
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.062	0.398	0.000
y	0.398	-44.120	0.000
z	0.000	0.000	-46.111

Traceless
	x	y	z
x	-1.946	0.398	0.000
y	0.398	2.466	0.000
z	0.000	0.000	-0.520

Polar
3z²-r²	-1.040
x²-y²	-2.941
xy	0.398
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.943	-0.591	0.000
y	-0.591	13.231	0.000
z	0.000	0.000	11.095

<r²> (average value of r²) Å²

<r²>	343.995
(<r²>)^1/2	18.547

All results from a given calculation for C₃H₇OC₃H₇ (di-n-propyl ether)

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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All results from a given calculation for C3H7OC3H7 (di-n-propyl ether)

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

All results from a given calculation for C₃H₇OC₃H₇ (di-n-propyl ether)