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-pVDZ

	hartrees
Energy at 0K	-311.948062
Energy at 298.15K	-311.963598
HF Energy	-311.948062
Nuclear repulsion energy	315.186322

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3144	3024	34.98
2	A₁	3062	2946	45.66
3	A₁	3050	2934	20.49
4	A₁	2965	2852	94.55
5	A₁	1511	1454	2.05
6	A₁	1484	1427	6.85
7	A₁	1467	1411	0.07
8	A₁	1448	1393	0.11
9	A₁	1397	1344	0.68
10	A₁	1323	1273	3.40
11	A₁	1183	1138	3.41
12	A₁	1090	1048	8.73
13	A₁	1037	998	17.09
14	A₁	927	891	8.70
15	A₁	435	418	0.42
16	A₁	322	310	0.18
17	A₁	103	99	0.13
18	A₂	3132	3013	0.00
19	A₂	3104	2986	0.00
20	A₂	2994	2880	0.00
21	A₂	1470	1414	0.00
22	A₂	1303	1253	0.00
23	A₂	1253	1205	0.00
24	A₂	1167	1122	0.00
25	A₂	889	856	0.00
26	A₂	768	739	0.00
27	A₂	238	229	0.00
28	A₂	137	132	0.00
29	A₂	75	72	0.00
30	B₁	3132	3013	99.64
31	B₁	3104	2986	11.14
32	B₁	2989	2875	120.55
33	B₁	1470	1414	14.80
34	B₁	1304	1254	0.90
35	B₁	1260	1212	4.27
36	B₁	1190	1145	4.13
37	B₁	902	867	3.79
38	B₁	769	740	4.77
39	B₁	241	231	0.19
40	B₁	160	154	4.56
41	B₁	56	54	0.23
42	B₂	3144	3024	18.22
43	B₂	3062	2945	1.31
44	B₂	3050	2934	40.08
45	B₂	2953	2840	13.97
46	B₂	1490	1434	11.05
47	B₂	1480	1424	0.94
48	B₂	1466	1410	1.82
49	B₂	1404	1350	17.66
50	B₂	1392	1339	26.18
51	B₂	1307	1258	17.61
52	B₂	1202	1156	250.89
53	B₂	1131	1088	1.66
54	B₂	1078	1037	0.27
55	B₂	907	873	1.37
56	B₂	518	498	5.23
57	B₂	249	240	0.60

Unscaled Zero Point Vibrational Energy (zpe) 42443.4 cm^-1
Scaled (by 0.9619) Zero Point Vibrational Energy (zpe) 40826.3 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-pVDZ

A	B	C
0.45283	0.02671	0.02597

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

Geometric Data calculated at HSEh1PBE/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.385
C2	0.000	1.171	-0.390
C3	0.000	-1.171	-0.390
C4	0.000	2.373	0.531
C5	0.000	-2.373	0.531
C6	0.000	3.690	-0.228
C7	0.000	-3.690	-0.228
H8	0.891	1.196	-1.055
H9	-0.891	1.196	-1.055
H10	-0.891	-1.196	-1.055
H11	0.891	-1.196	-1.055
H12	0.883	2.306	1.189
H13	-0.883	2.306	1.189
H14	-0.883	-2.306	1.189
H15	0.883	-2.306	1.189
H16	0.000	4.548	0.460
H17	-0.889	3.784	-0.874
H18	0.889	3.784	-0.874
H19	0.000	-4.548	0.460
H20	0.889	-3.784	-0.874
H21	-0.889	-3.784	-0.874

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		1.4049	1.4049	2.3773	2.3773	3.7409	3.7409	2.0731	2.0731	2.0731	2.0731	2.5967	2.5967	2.5967	2.5967	4.5490	4.0858	4.0858	4.5490	4.0858	4.0858
C2	1.4049		2.3429	1.5141	3.6621	2.5239	4.8643	1.1116	1.1116	2.6153	2.6153	2.1356	2.1356	3.9200	3.9200	3.4823	2.8016	2.8016	5.7827	5.0576	5.0576
C3	1.4049	2.3429		3.6621	1.5141	4.8643	2.5239	2.6153	2.6153	1.1116	1.1116	3.9200	3.9200	2.1356	2.1356	5.7827	5.0576	5.0576	3.4823	2.8016	2.8016
C4	2.3773	1.5141	3.6621		4.7456	1.5207	6.1104	2.1665	2.1665	4.0056	4.0056	1.1028	1.1028	4.8066	4.8066	2.1768	2.1808	2.1808	6.9216	6.3773	6.3773
C5	2.3773	3.6621	1.5141	4.7456		6.1104	1.5207	4.0056	4.0056	2.1665	2.1665	4.8066	4.8066	1.1028	1.1028	6.9216	6.3773	6.3773	2.1768	2.1808	2.1808
C6	3.7409	2.5239	4.8643	1.5207	6.1104		7.3803	2.7744	2.7744	5.0350	5.0350	2.1688	2.1688	6.2244	6.2244	1.1000	1.1023	1.1023	8.2673	7.5544	7.5544
C7	3.7409	4.8643	2.5239	6.1104	1.5207	7.3803		5.0350	5.0350	2.7744	2.7744	6.2244	6.2244	2.1688	2.1688	8.2673	7.5544	7.5544	1.1000	1.1023	1.1023
H8	2.0731	1.1116	2.6153	2.1665	4.0056	2.7744	5.0350		1.7817	2.9826	2.3920	2.5033	3.0679	4.5215	4.1591	3.7849	3.1459	2.5943	6.0071	4.9832	5.2914
H9	2.0731	1.1116	2.6153	2.1665	4.0056	2.7744	5.0350	1.7817		2.3920	2.9826	3.0679	2.5033	4.1591	4.5215	3.7849	2.5943	3.1459	6.0071	5.2914	4.9832
H10	2.0731	2.6153	1.1116	4.0056	2.1665	5.0350	2.7744	2.9826	2.3920		1.7817	4.5215	4.1591	2.5033	3.0679	6.0071	4.9832	5.2914	3.7849	3.1459	2.5943
H11	2.0731	2.6153	1.1116	4.0056	2.1665	5.0350	2.7744	2.3920	2.9826	1.7817		4.1591	4.5215	3.0679	2.5033	6.0071	5.2914	4.9832	3.7849	2.5943	3.1459
H12	2.5967	2.1356	3.9200	1.1028	4.8066	2.1688	6.2244	2.5033	3.0679	4.5215	4.1591		1.7654	4.9385	4.6121	2.5177	3.0947	2.5378	6.9494	6.4300	6.6695
H13	2.5967	2.1356	3.9200	1.1028	4.8066	2.1688	6.2244	3.0679	2.5033	4.1591	4.5215	1.7654		4.6121	4.9385	2.5177	2.5378	3.0947	6.9494	6.6695	6.4300
H14	2.5967	3.9200	2.1356	4.8066	1.1028	6.2244	2.1688	4.5215	4.1591	2.5033	3.0679	4.9385	4.6121		1.7654	6.9494	6.4300	6.6695	2.5177	3.0947	2.5378
H15	2.5967	3.9200	2.1356	4.8066	1.1028	6.2244	2.1688	4.1591	4.5215	3.0679	2.5033	4.6121	4.9385	1.7654		6.9494	6.6695	6.4300	2.5177	2.5378	3.0947
H16	4.5490	3.4823	5.7827	2.1768	6.9216	1.1000	8.2673	3.7849	3.7849	6.0071	6.0071	2.5177	2.5177	6.9494	6.9494		1.7756	1.7756	9.0968	8.4851	8.4851
H17	4.0858	2.8016	5.0576	2.1808	6.3773	1.1023	7.5544	3.1459	2.5943	4.9832	5.2914	3.0947	2.5378	6.4300	6.6695	1.7756		1.7770	8.4851	7.7738	7.5680
H18	4.0858	2.8016	5.0576	2.1808	6.3773	1.1023	7.5544	2.5943	3.1459	5.2914	4.9832	2.5378	3.0947	6.6695	6.4300	1.7756	1.7770		8.4851	7.5680	7.7738
H19	4.5490	5.7827	3.4823	6.9216	2.1768	8.2673	1.1000	6.0071	6.0071	3.7849	3.7849	6.9494	6.9494	2.5177	2.5177	9.0968	8.4851	8.4851		1.7756	1.7756
H20	4.0858	5.0576	2.8016	6.3773	2.1808	7.5544	1.1023	4.9832	5.2914	3.1459	2.5943	6.4300	6.6695	3.0947	2.5378	8.4851	7.7738	7.5680	1.7756		1.7770
H21	4.0858	5.0576	2.8016	6.3773	2.1808	7.5544	1.1023	5.2914	4.9832	2.5943	3.1459	6.6695	6.4300	2.5378	3.0947	8.4851	7.5680	7.7738	1.7756	1.7770

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	109.000	O1	C2	H8	110.387
O1	C2	H9	110.387	O1	C3	C5	109.000
O1	C3	H10	110.387	O1	C3	H11	110.387
C2	O1	C3	112.983	C2	C4	C6	112.542
C2	C4	H12	108.361	C2	C4	H13	108.361
C3	C5	C7	112.542	C3	C5	H14	108.361
C3	C5	H15	108.361	C4	C2	H8	110.258
C4	C2	H9	110.258	C4	C6	H16	111.313
C4	C6	H17	111.488	C4	C6	H18	111.488
C5	C3	H10	110.258	C5	C3	H11	110.258
C5	C7	H19	111.313	C5	C7	H20	111.488
C5	C7	H21	111.488	C6	C4	H12	110.507
C6	C4	H13	110.507	C7	C5	H14	110.507
C7	C5	H15	110.507	H8	C2	H9	106.535
H10	C3	H11	106.535	H12	C4	H13	106.334
H14	C5	H15	106.334	H16	C6	H17	107.458
H16	C6	H18	107.458	H17	C6	H18	107.415
H19	C7	H20	107.458	H19	C7	H21	107.458
H20	C7	H21	107.415

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.332
2	C	0.120
3	C	0.120
4	C	-0.103
5	C	-0.103
6	C	-0.097
7	C	-0.097
8	H	0.016
9	H	0.016
10	H	0.016
11	H	0.016
12	H	0.042
13	H	0.042
14	H	0.042
15	H	0.042
16	H	0.043
17	H	0.043
18	H	0.043
19	H	0.043
20	H	0.043
21	H	0.043

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	-0.833	0.833
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.926	0.000	0.000
y	0.000	-43.701	0.000
z	0.000	0.000	-47.013

Traceless
	x	y	z
x	-0.569	0.000	0.000
y	0.000	2.769	0.000
z	0.000	0.000	-2.199

Polar
3z²-r²	-4.399
x²-y²	-2.225
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	9.510	0.000	0.000
y	0.000	13.628	0.000
z	0.000	0.000	9.926

<r²> (average value of r²) Å²

<r²>	431.588
(<r²>)^1/2	20.775

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HSEh1PBE/cc-pVDZ

	hartrees
Energy at 0K	-311.949392
Energy at 298.15K	-311.965144
HF Energy	-311.949392
Nuclear repulsion energy	325.833067

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3158	3038	2.51
2	A	3136	3017	50.75
3	A	3101	2983	13.35
4	A	3058	2941	0.55
5	A	3054	2938	8.84
6	A	3005	2891	8.10
7	A	2969	2855	97.01
8	A	1505	1447	3.46
9	A	1483	1427	4.01
10	A	1464	1408	6.88
11	A	1450	1395	1.99
12	A	1438	1384	1.30
13	A	1398	1345	3.14
14	A	1360	1308	0.18
15	A	1307	1257	3.52
16	A	1257	1210	0.52
17	A	1177	1132	9.55
18	A	1143	1100	9.67
19	A	1108	1066	7.57
20	A	964	927	7.24
21	A	924	888	5.15
22	A	914	879	1.53
23	A	754	725	0.19
24	A	484	465	0.11
25	A	336	323	0.35
26	A	272	261	0.63
27	A	168	162	0.03
28	A	114	109	0.01
29	A	45	43	0.00
30	B	3158	3038	41.44
31	B	3136	3017	20.65
32	B	3101	2983	25.41
33	B	3058	2941	55.61
34	B	3054	2938	65.00
35	B	3000	2886	105.88
36	B	2957	2845	16.04
37	B	1483	1427	0.10
38	B	1479	1423	15.43
39	B	1463	1407	7.65
40	B	1450	1394	3.93
41	B	1397	1344	7.64
42	B	1387	1334	43.36
43	B	1353	1302	21.86
44	B	1297	1247	3.71
45	B	1264	1216	7.04
46	B	1200	1155	173.09
47	B	1172	1127	26.02
48	B	1116	1073	7.11
49	B	1036	997	36.09
50	B	929	894	0.95
51	B	901	867	0.54
52	B	784	754	3.33
53	B	500	481	1.23
54	B	326	314	0.57
55	B	224	215	2.80
56	B	172	165	3.45
57	B	76	73	1.18

Unscaled Zero Point Vibrational Energy (zpe) 42509.3 cm^-1
Scaled (by 0.9619) Zero Point Vibrational Energy (zpe) 40889.7 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-pVDZ

A	B	C
0.17922	0.03745	0.03569

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

Geometric Data calculated at HSEh1PBE/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.112
C2	0.030	1.174	0.887
C3	-0.030	-1.174	0.887
C4	0.000	2.373	-0.038
C5	0.000	-2.373	-0.038
C6	-1.269	2.447	-0.875
C7	1.269	-2.447	-0.875
H8	-0.841	1.198	1.576
H9	0.942	1.191	1.519
H10	0.841	-1.198	1.576
H11	-0.942	-1.191	1.519
H12	0.885	2.326	-0.695
H13	0.113	3.283	0.575
H14	-0.885	-2.326	-0.695
H15	-0.113	-3.283	0.575
H16	-1.247	3.303	-1.565
H17	-1.391	1.529	-1.467
H18	-2.161	2.554	-0.236
H19	1.247	-3.303	-1.565
H20	1.391	-1.529	-1.467
H21	2.161	-2.554	-0.236

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		1.4068	1.4068	2.3781	2.3781	2.9273	2.9273	2.0708	2.0709	2.0708	2.0709	2.6158	3.3180	2.6158	3.3180	3.9088	2.6007	3.3632	3.9088	2.6007	3.3632
C2	1.4068		2.3478	1.5152	3.6656	2.5321	4.2123	1.1117	1.1099	2.5992	2.6341	2.1356	2.1344	3.9477	4.4701	3.4901	2.7726	2.8224	5.2474	3.8332	4.4374
C3	1.4068	2.3478		3.6656	1.5152	4.2123	2.5321	2.5992	2.6341	1.1117	1.1099	3.9477	4.4701	2.1356	2.1344	5.2474	3.8332	4.4374	3.4901	2.7726	2.8224
C4	2.3781	1.5152	3.6656		4.7468	1.5215	5.0542	2.1671	2.1702	4.0083	4.0025	1.1034	1.1032	4.8265	5.6911	2.1802	2.1660	2.1773	6.0094	4.3821	5.3837
C5	2.3781	3.6656	1.5152	4.7468		5.0542	1.5215	4.0083	4.0025	2.1671	2.1702	4.8265	5.6911	1.1034	1.1032	6.0094	4.3821	5.3837	2.1802	2.1660	2.1773
C6	2.9273	2.5321	4.2123	1.5215	5.0542		5.5124	2.7840	3.4921	4.8726	4.3673	2.1643	2.1704	4.7912	6.0229	1.1005	1.0997	1.1026	6.3143	4.8196	6.0971
C7	2.9273	4.2123	2.5321	5.0542	1.5215	5.5124		4.8726	4.3673	2.7840	3.4921	4.7912	6.0229	2.1643	2.1704	6.3143	4.8196	6.0971	1.1005	1.0997	1.1026
H8	2.0708	1.1117	2.5992	2.1671	4.0083	2.7840	4.8726		1.7846	2.9274	2.3919	3.0681	2.5024	4.1924	4.6490	3.8038	3.1103	2.6197	5.8729	4.6560	5.1351
H9	2.0709	1.1099	2.6341	2.1702	4.0025	3.4921	4.3673	1.7846		2.3919	3.0379	2.4888	2.4405	4.5400	4.6933	4.3322	3.8047	3.8163	5.4597	4.0640	4.3115
H10	2.0708	2.5992	1.1117	4.0083	2.1671	4.8726	2.7840	2.9274	2.3919		1.7846	4.1924	4.6490	3.0681	2.5024	5.8729	4.6560	5.1351	3.8038	3.1103	2.6197
H11	2.0709	2.6341	1.1099	4.0025	2.1702	4.3673	3.4921	2.3919	3.0379	1.7846		4.5400	4.6933	2.4888	2.4405	5.4597	4.0640	4.3115	4.3322	3.8047	3.8163
H12	2.6158	2.1356	3.9477	1.1034	4.8265	2.1643	4.7912	3.0681	2.4888	4.1924	4.5400		1.7689	4.9764	5.8370	2.5016	2.5319	3.0886	5.7071	3.9630	5.0642
H13	3.3180	2.1344	4.4701	1.1032	5.6911	2.1704	6.0229	2.5024	2.4405	4.6490	4.6933	1.7689		5.8370	6.5708	2.5362	3.0843	2.5216	7.0182	5.3816	6.2390
H14	2.6158	3.9477	2.1356	4.8265	1.1034	4.7912	2.1643	4.1924	4.5400	3.0681	2.4888	4.9764	5.8370		1.7689	5.7071	3.9630	5.0642	2.5016	2.5319	3.0886
H15	3.3180	4.4701	2.1344	5.6911	1.1032	6.0229	2.1704	4.6490	4.6933	2.5024	2.4405	5.8370	6.5708	1.7689		7.0182	5.3816	6.2390	2.5362	3.0843	2.5216
H16	3.9088	3.4901	5.2474	2.1802	6.0094	1.1005	6.3143	3.8038	4.3322	5.8729	5.4597	2.5016	2.5362	5.7071	7.0182		1.7833	1.7791	7.0617	5.5060	6.9055
H17	2.6007	2.7726	3.8332	2.1660	4.3821	1.0997	4.8196	3.1103	3.8047	4.6560	4.0640	2.5319	3.0843	3.9630	5.3816	1.7833		1.7776	5.5060	4.1336	5.5495
H18	3.3632	2.8224	4.4374	2.1773	5.3837	1.1026	6.0971	2.6197	3.8163	5.1351	4.3115	3.0886	2.5216	5.0642	6.2390	1.7791	1.7776		6.9055	5.5495	6.6904
H19	3.9088	5.2474	3.4901	6.0094	2.1802	6.3143	1.1005	5.8729	5.4597	3.8038	4.3322	5.7071	7.0182	2.5016	2.5362	7.0617	5.5060	6.9055		1.7833	1.7791
H20	2.6007	3.8332	2.7726	4.3821	2.1660	4.8196	1.0997	4.6560	4.0640	3.1103	3.8047	3.9630	5.3816	2.5319	3.0843	5.5060	4.1336	5.5495	1.7833		1.7776
H21	3.3632	4.4374	2.8224	5.3837	2.1773	6.0971	1.1026	5.1351	4.3115	2.6197	3.8163	5.0642	6.2390	3.0886	2.5216	6.9055	5.5495	6.6904	1.7791	1.7776

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	108.893	O1	C2	H8	110.063
O1	C2	H9	110.186	O1	C3	C5	108.893
O1	C3	H10	110.063	O1	C3	H11	110.186
C2	O1	C3	113.117	C2	C4	C6	112.989
C2	C4	H12	108.257	C2	C4	H13	108.171
C3	C5	C7	112.989	C3	C5	H14	108.257
C3	C5	H15	108.171	C4	C2	H8	110.221
C4	C2	H9	110.576	C4	C6	H16	111.498
C4	C6	H17	110.413	C4	C6	H18	111.138
C5	C3	H10	110.221	C5	C3	H11	110.576
C5	C7	H19	111.498	C5	C7	H20	110.413
C5	C7	H21	111.138	C6	C4	H12	110.062
C6	C4	H13	110.550	C7	C5	H14	110.062
C7	C5	H15	110.550	H8	C2	H9	106.892
H10	C3	H11	106.892	H12	C4	H13	106.574
H14	C5	H15	106.574	H16	C6	H17	108.295
H16	C6	H18	107.712	H17	C6	H18	107.638
H19	C7	H20	108.295	H19	C7	H21	107.712
H20	C7	H21	107.638

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.328
2	C	0.110
3	C	0.110
4	C	-0.099
5	C	-0.099
6	C	-0.086
7	C	-0.086
8	H	0.015
9	H	0.020
10	H	0.015
11	H	0.020
12	H	0.043
13	H	0.032
14	H	0.043
15	H	0.032
16	H	0.038
17	H	0.054
18	H	0.036
19	H	0.038
20	H	0.054
21	H	0.036

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	0.909	0.909
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.801	0.347	0.000
y	0.347	-43.984	0.000
z	0.000	0.000	-45.773

Traceless
	x	y	z
x	-1.922	0.347	0.000
y	0.347	2.302	0.000
z	0.000	0.000	-0.380

Polar
3z²-r²	-0.760
x²-y²	-2.817
xy	0.347
xz	0.000
yz	0.000

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

	x	y	z
x	10.171	-0.518	0.000
y	-0.518	12.300	0.000
z	0.000	0.000	10.283

<r²> (average value of r²) Å²

<r²>	341.716
(<r²>)^1/2	18.486

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

using model chemistry: HSEh1PBE/cc-pVDZ

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-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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