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/TZVP

	hartrees
Energy at 0K	-312.040795
Energy at 298.15K	-312.056344
HF Energy	-312.040795
Nuclear repulsion energy	315.717208

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3129	3004	40.48
2	A₁	3060	2938	50.36
3	A₁	3046	2925	15.50
4	A₁	2970	2852	93.56
5	A₁	1534	1473	4.01
6	A₁	1507	1447	9.08
7	A₁	1492	1433	0.07
8	A₁	1459	1401	0.01
9	A₁	1414	1357	2.65
10	A₁	1344	1291	2.05
11	A₁	1185	1138	2.51
12	A₁	1082	1039	9.39
13	A₁	1024	983	18.28
14	A₁	932	894	8.00
15	A₁	436	418	0.51
16	A₁	322	309	0.39
17	A₁	104	100	0.14
18	A₂	3120	2996	0.00
19	A₂	3095	2971	0.00
20	A₂	2994	2875	0.00
21	A₂	1497	1437	0.00
22	A₂	1319	1266	0.00
23	A₂	1271	1220	0.00
24	A₂	1180	1133	0.00
25	A₂	900	864	0.00
26	A₂	768	737	0.00
27	A₂	230	221	0.00
28	A₂	139	134	0.00
29	A₂	76	73	0.00
30	B₁	3121	2996	113.94
31	B₁	3095	2971	3.04
32	B₁	2991	2872	104.75
33	B₁	1497	1437	17.72
34	B₁	1322	1269	0.92
35	B₁	1279	1228	3.77
36	B₁	1201	1153	3.85
37	B₁	914	877	2.90
38	B₁	771	741	3.80
39	B₁	233	224	0.37
40	B₁	157	151	5.51
41	B₁	58	56	0.25
42	B₂	3129	3004	20.91
43	B₂	3060	2938	3.47
44	B₂	3046	2924	36.34
45	B₂	2959	2841	14.98
46	B₂	1516	1456	11.48
47	B₂	1504	1444	0.51
48	B₂	1491	1432	2.24
49	B₂	1414	1358	14.37
50	B₂	1413	1356	26.29
51	B₂	1330	1277	8.04
52	B₂	1180	1133	247.91
53	B₂	1135	1090	3.68
54	B₂	1067	1025	0.18
55	B₂	908	871	1.84
56	B₂	520	499	5.48
57	B₂	252	242	0.67

Unscaled Zero Point Vibrational Energy (zpe) 42593.2 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 40893.7 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/TZVP

A	B	C
0.45482	0.02673	0.02598

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

Geometric Data calculated at HSEh1PBE/TZVP

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.397
C2	0.000	1.173	-0.380
C3	0.000	-1.173	-0.380
C4	0.000	2.378	0.532
C5	0.000	-2.378	0.532
C6	0.000	3.686	-0.243
C7	0.000	-3.686	-0.243
H8	0.886	1.194	-1.036
H9	-0.886	1.194	-1.036
H10	-0.886	-1.194	-1.036
H11	0.886	-1.194	-1.036
H12	0.877	2.322	1.183
H13	-0.877	2.322	1.183
H14	-0.877	-2.322	1.183
H15	0.877	-2.322	1.183
H16	0.000	4.544	0.432
H17	-0.882	3.771	-0.884
H18	0.882	3.771	-0.884
H19	0.000	-4.544	0.432
H20	0.882	-3.771	-0.884
H21	-0.882	-3.771	-0.884

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		1.4070	1.4070	2.3822	2.3822	3.7412	3.7412	2.0648	2.0648	2.0648	2.0648	2.6042	2.6042	2.6042	2.6042	4.5442	4.0787	4.0787	4.5442	4.0787	4.0787
C2	1.4070		2.3457	1.5119	3.6665	2.5169	4.8608	1.1024	1.1024	2.6109	2.6109	2.1297	2.1297	3.9283	3.9283	3.4677	2.7893	2.7893	5.7744	5.0468	5.0468
C3	1.4070	2.3457		3.6665	1.5119	4.8608	2.5169	2.6109	2.6109	1.1024	1.1024	3.9283	3.9283	2.1297	2.1297	5.7744	5.0468	5.0468	3.4677	2.7893	2.7893
C4	2.3822	1.5119	3.6665		4.7566	1.5203	6.1137	2.1555	2.1555	4.0006	4.0006	1.0939	1.0939	4.8261	4.8261	2.1681	2.1729	2.1729	6.9231	6.3712	6.3712
C5	2.3822	3.6665	1.5119	4.7566		6.1137	1.5203	4.0006	4.0006	2.1555	2.1555	4.8261	4.8261	1.0939	1.0939	6.9231	6.3712	6.3712	2.1681	2.1729	2.1729
C6	3.7412	2.5169	4.8608	1.5203	6.1137		7.3720	2.7611	2.7611	5.0227	5.0227	2.1595	2.1595	6.2375	6.2375	1.0917	1.0936	1.0936	8.2577	7.5359	7.5359
C7	3.7412	4.8608	2.5169	6.1137	1.5203	7.3720		5.0227	5.0227	2.7611	2.7611	6.2375	6.2375	2.1595	2.1595	8.2577	7.5359	7.5359	1.0917	1.0936	1.0936
H8	2.0648	1.1024	2.6109	2.1555	4.0006	2.7611	5.0227		1.7721	2.9737	2.3880	2.4894	3.0507	4.5165	4.1580	3.7632	3.1288	2.5811	5.9887	4.9669	5.2724
H9	2.0648	1.1024	2.6109	2.1555	4.0006	2.7611	5.0227	1.7721		2.3880	2.9737	3.0507	2.4894	4.1580	4.5165	3.7632	2.5811	3.1288	5.9887	5.2724	4.9669
H10	2.0648	2.6109	1.1024	4.0006	2.1555	5.0227	2.7611	2.9737	2.3880		1.7721	4.5165	4.1580	2.4894	3.0507	5.9887	4.9669	5.2724	3.7632	3.1288	2.5811
H11	2.0648	2.6109	1.1024	4.0006	2.1555	5.0227	2.7611	2.3880	2.9737	1.7721		4.1580	4.5165	3.0507	2.4894	5.9887	5.2724	4.9669	3.7632	2.5811	3.1288
H12	2.6042	2.1297	3.9283	1.0939	4.8261	2.1595	6.2375	2.4894	3.0507	4.5165	4.1580		1.7548	4.9654	4.6450	2.5040	3.0766	2.5235	6.9631	6.4340	6.6704
H13	2.6042	2.1297	3.9283	1.0939	4.8261	2.1595	6.2375	3.0507	2.4894	4.1580	4.5165	1.7548		4.6450	4.9654	2.5040	2.5235	3.0766	6.9631	6.6704	6.4340
H14	2.6042	3.9283	2.1297	4.8261	1.0939	6.2375	2.1595	4.5165	4.1580	2.4894	3.0507	4.9654	4.6450		1.7548	6.9631	6.4340	6.6704	2.5040	3.0766	2.5235
H15	2.6042	3.9283	2.1297	4.8261	1.0939	6.2375	2.1595	4.1580	4.5165	3.0507	2.4894	4.6450	4.9654	1.7548		6.9631	6.6704	6.4340	2.5040	2.5235	3.0766
H16	4.5442	3.4677	5.7744	2.1681	6.9231	1.0917	8.2577	3.7632	3.7632	5.9887	5.9887	2.5040	2.5040	6.9631	6.9631		1.7627	1.7627	9.0882	8.4642	8.4642
H17	4.0787	2.7893	5.0468	2.1729	6.3712	1.0936	7.5359	3.1288	2.5811	4.9669	5.2724	3.0766	2.5235	6.4340	6.6704	1.7627		1.7649	8.4642	7.7450	7.5412
H18	4.0787	2.7893	5.0468	2.1729	6.3712	1.0936	7.5359	2.5811	3.1288	5.2724	4.9669	2.5235	3.0766	6.6704	6.4340	1.7627	1.7649		8.4642	7.5412	7.7450
H19	4.5442	5.7744	3.4677	6.9231	2.1681	8.2577	1.0917	5.9887	5.9887	3.7632	3.7632	6.9631	6.9631	2.5040	2.5040	9.0882	8.4642	8.4642		1.7627	1.7627
H20	4.0787	5.0468	2.7893	6.3712	2.1729	7.5359	1.0936	4.9669	5.2724	3.1288	2.5811	6.4340	6.6704	3.0766	2.5235	8.4642	7.7450	7.5412	1.7627		1.7649
H21	4.0787	5.0468	2.7893	6.3712	2.1729	7.5359	1.0936	5.2724	4.9669	2.5811	3.1288	6.6704	6.4340	2.5235	3.0766	8.4642	7.5412	7.7450	1.7627	1.7649

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	109.344	O1	C2	H8	110.147
O1	C2	H9	110.147	O1	C3	C5	109.344
O1	C3	H10	110.147	O1	C3	H11	110.147
C2	O1	C3	112.940	C2	C4	C6	112.209
C2	C4	H12	108.570	C2	C4	H13	108.570
C3	C5	C7	112.209	C3	C5	H14	108.570
C3	C5	H15	108.570	C4	C2	H8	110.096
C4	C2	H9	110.096	C4	C6	H16	111.150
C4	C6	H17	111.419	C4	C6	H18	111.419
C5	C3	H10	110.096	C5	C3	H11	110.096
C5	C7	H19	111.150	C5	C7	H20	111.419
C5	C7	H21	111.419	C6	C4	H12	110.327
C6	C4	H13	110.327	C7	C5	H14	110.327
C7	C5	H15	110.327	H8	C2	H9	106.987
H10	C3	H11	106.987	H12	C4	H13	106.657
H14	C5	H15	106.657	H16	C6	H17	107.530
H16	C6	H18	107.530	H17	C6	H18	107.591
H19	C7	H20	107.530	H19	C7	H21	107.530
H20	C7	H21	107.591

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/TZVP Charges (e)

Number	Element	Mulliken
1	O	-0.216
2	C	-0.109
3	C	-0.109
4	C	-0.176
5	C	-0.176
6	C	-0.379
7	C	-0.379
8	H	0.086
9	H	0.086
10	H	0.086
11	H	0.086
12	H	0.119
13	H	0.119
14	H	0.119
15	H	0.119
16	H	0.134
17	H	0.114
18	H	0.114
19	H	0.134
20	H	0.114
21	H	0.114

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	-0.974	0.974
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.131	0.000	0.000
y	0.000	-43.883	0.000
z	0.000	0.000	-47.704

Traceless
	x	y	z
x	-0.338	0.000	0.000
y	0.000	3.034	0.000
z	0.000	0.000	-2.696

Polar
3z²-r²	-5.393
x²-y²	-2.248
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	10.191	0.000	0.000
y	0.000	14.217	0.000
z	0.000	0.000	10.585

<r²> (average value of r²) Å²

<r²>	431.365
(<r²>)^1/2	20.769

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HSEh1PBE/TZVP

	hartrees
Energy at 0K	-312.041073
Energy at 298.15K	-312.056821
HF Energy	-312.041073
Nuclear repulsion energy	325.775602

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3141	3016	7.77
2	A	3120	2995	54.66
3	A	3089	2966	10.19
4	A	3052	2930	4.83
5	A	3049	2928	6.40
6	A	3000	2880	10.35
7	A	2969	2851	96.98
8	A	1528	1467	4.94
9	A	1508	1447	4.61
10	A	1492	1433	6.71
11	A	1475	1416	0.73
12	A	1453	1395	1.67
13	A	1412	1356	2.87
14	A	1380	1325	0.01
15	A	1319	1267	3.37
16	A	1275	1224	0.15
17	A	1185	1138	7.63
18	A	1151	1105	9.29
19	A	1102	1058	8.01
20	A	966	928	8.62
21	A	926	889	7.20
22	A	913	876	0.07
23	A	754	724	0.16
24	A	484	465	0.10
25	A	334	320	0.22
26	A	269	258	0.46
27	A	167	160	0.06
28	A	111	106	0.04
29	A	45	43	0.00
30	B	3141	3016	43.44
31	B	3120	2995	29.27
32	B	3089	2966	24.86
33	B	3052	2930	76.34
34	B	3049	2927	39.10
35	B	2996	2877	97.70
36	B	2959	2841	17.09
37	B	1507	1447	0.03
38	B	1506	1446	16.48
39	B	1491	1432	12.25
40	B	1475	1416	6.03
41	B	1413	1357	18.87
42	B	1401	1345	26.73
43	B	1376	1321	12.30
44	B	1310	1258	3.93
45	B	1284	1233	6.82
46	B	1188	1141	71.91
47	B	1177	1130	116.42
48	B	1117	1073	15.33
49	B	1038	997	37.23
50	B	938	900	1.12
51	B	892	857	0.44
52	B	789	757	2.47
53	B	502	482	1.65
54	B	326	313	0.46
55	B	217	209	1.84
56	B	168	161	4.64
57	B	76	73	1.49

Unscaled Zero Point Vibrational Energy (zpe) 42630.8 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 40929.8 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/TZVP

A	B	C
0.18230	0.03699	0.03523

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

Geometric Data calculated at HSEh1PBE/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.103
C2	0.014	1.173	0.881
C3	-0.014	-1.173	0.881
C4	0.000	2.381	-0.030
C5	0.000	-2.381	-0.030
C6	-1.260	2.484	-0.874
C7	1.260	-2.484	-0.874
H8	-0.864	1.193	1.548
H9	0.910	1.189	1.521
H10	0.864	-1.193	1.548
H11	-0.910	-1.189	1.521
H12	0.883	2.340	-0.675
H13	0.110	3.274	0.595
H14	-0.883	-2.340	-0.675
H15	-0.110	-3.274	0.595
H16	-1.232	3.363	-1.521
H17	-1.376	1.601	-1.505
H18	-2.150	2.562	-0.242
H19	1.232	-3.363	-1.521
H20	1.376	-1.601	-1.505
H21	2.150	-2.562	-0.242

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		1.4076	1.4076	2.3847	2.3847	2.9514	2.9514	2.0631	2.0621	2.0631	2.0621	2.6192	3.3121	2.6192	3.3121	3.9329	2.6544	3.3630	3.9329	2.6544	3.3630
C2	1.4076		2.3470	1.5125	3.6692	2.5335	4.2432	1.1029	1.1013	2.6012	2.6165	2.1299	2.1216	3.9456	4.4578	3.4809	2.7944	2.8064	5.2757	3.9048	4.4477
C3	1.4076	2.3470		3.6692	1.5125	4.2432	2.5335	2.6012	2.6165	1.1029	1.1013	3.9456	4.4578	2.1299	2.1216	5.2757	3.9048	4.4477	3.4809	2.7944	2.8064
C4	2.3847	1.5125	3.6692		4.7621	1.5202	5.0955	2.1559	2.1571	4.0010	3.9975	1.0946	1.0952	4.8458	5.6901	2.1696	2.1631	2.1684	6.0612	4.4643	5.3951
C5	2.3847	3.6692	1.5125	4.7621		5.0955	1.5202	4.0010	3.9975	2.1559	2.1571	4.8458	5.6901	1.0946	1.0952	6.0612	4.4643	5.3951	2.1696	2.1631	2.1684
C6	2.9514	2.5335	4.2432	1.5202	5.0955		5.5699	2.7729	3.4813	4.8880	4.3985	2.1575	2.1586	4.8421	6.0519	1.0923	1.0911	1.0941	6.3887	4.9026	6.1231
C7	2.9514	4.2432	2.5335	5.0955	1.5202	5.5699		4.8880	4.3985	2.7729	3.4813	4.8421	6.0519	2.1575	2.1586	6.3887	4.9026	6.1231	1.0923	1.0911	1.0941
H8	2.0631	1.1029	2.6012	2.1559	4.0010	2.7729	4.8880		1.7741	2.9455	2.3827	3.0513	2.4870	4.1739	4.6286	3.7769	3.1228	2.5957	5.8796	4.7061	5.1375
H9	2.0621	1.1013	2.6165	2.1571	3.9975	3.4813	4.3985	1.7741		2.3827	2.9951	2.4792	2.4168	4.5268	4.6705	4.3091	3.8150	3.7896	5.4846	4.1426	4.3271
H10	2.0631	2.6012	1.1029	4.0010	2.1559	4.8880	2.7729	2.9455	2.3827		1.7741	4.1739	4.6286	3.0513	2.4870	5.8796	4.7061	5.1375	3.7769	3.1228	2.5957
H11	2.0621	2.6165	1.1013	3.9975	2.1571	4.3985	3.4813	2.3827	2.9951	1.7741		4.5268	4.6705	2.4792	2.4168	5.4846	4.1426	4.3271	4.3091	3.8150	3.7896
H12	2.6192	2.1299	3.9456	1.0946	4.8458	2.1575	4.8421	3.0513	2.4792	4.1739	4.5268		1.7561	5.0018	5.8403	2.4978	2.5180	3.0723	5.7758	4.0575	5.0818
H13	3.3121	2.1216	4.4578	1.0952	5.6901	2.1586	6.0519	2.4870	2.4168	4.6286	4.6705	1.7561		5.8403	6.5507	2.5076	3.0687	2.5130	7.0558	5.4571	6.2390
H14	2.6192	3.9456	2.1299	4.8458	1.0946	4.8421	2.1575	4.1739	4.5268	3.0513	2.4792	5.0018	5.8403		1.7561	5.7758	4.0575	5.0818	2.4978	2.5180	3.0723
H15	3.3121	4.4578	2.1216	5.6901	1.0952	6.0519	2.1586	4.6286	4.6705	2.4870	2.4168	5.8403	6.5507	1.7561		7.0558	5.4571	6.2390	2.5076	3.0687	2.5130
H16	3.9329	3.4809	5.2757	2.1696	6.0612	1.0923	6.3887	3.7769	4.3091	5.8796	5.4846	2.4978	2.5076	5.7758	7.0558		1.7678	1.7657	7.1637	5.6081	6.9419
H17	2.6544	2.7944	3.9048	2.1631	4.4643	1.0911	4.9026	3.1228	3.8150	4.7061	4.1426	2.5180	3.0687	4.0575	5.4571	1.7678		1.7655	5.6081	4.2230	5.6007
H18	3.3630	2.8064	4.4477	2.1684	5.3951	1.0941	6.1231	2.5957	3.7896	5.1375	4.3271	3.0723	2.5130	5.0818	6.2390	1.7657	1.7655		6.9419	5.6007	6.6903
H19	3.9329	5.2757	3.4809	6.0612	2.1696	6.3887	1.0923	5.8796	5.4846	3.7769	4.3091	5.7758	7.0558	2.4978	2.5076	7.1637	5.6081	6.9419		1.7678	1.7657
H20	2.6544	3.9048	2.7944	4.4643	2.1631	4.9026	1.0911	4.7061	4.1426	3.1228	3.8150	4.0575	5.4571	2.5180	3.0687	5.6081	4.2230	5.6007	1.7678		1.7655
H21	3.3630	4.4477	2.8064	5.3951	2.1684	6.1231	1.0941	5.1375	4.3271	2.5957	3.7896	5.0818	6.2390	3.0723	2.5130	6.9419	5.6007	6.6903	1.7657	1.7655

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	109.450	O1	C2	H8	109.929
O1	C2	H9	109.950	O1	C3	C5	109.450
O1	C3	H10	109.929	O1	C3	H11	109.950
C2	O1	C3	112.952	C2	C4	C6	113.315
C2	C4	H12	108.498	C2	C4	H13	107.826
C3	C5	C7	113.315	C3	C5	H14	108.498
C3	C5	H15	107.826	C4	C2	H8	110.050
C4	C2	H9	110.238	C4	C6	H16	111.231
C4	C6	H17	110.792	C4	C6	H18	111.031
C5	C3	H10	110.050	C5	C3	H11	110.238
C5	C7	H19	111.231	C5	C7	H20	110.792
C5	C7	H21	111.031	C6	C4	H12	110.129
C6	C4	H13	110.185	C7	C5	H14	110.129
C7	C5	H15	110.185	H8	C2	H9	107.198
H10	C3	H11	107.198	H12	C4	H13	106.640
H14	C5	H15	106.640	H16	C6	H17	108.125
H16	C6	H18	107.721	H17	C6	H18	107.797
H19	C7	H20	108.125	H19	C7	H21	107.721
H20	C7	H21	107.797

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/TZVP Charges (e)

Number	Element	Mulliken
1	O	-0.233
2	C	-0.123
3	C	-0.123
4	C	-0.173
5	C	-0.173
6	C	-0.380
7	C	-0.380
8	H	0.093
9	H	0.104
10	H	0.093
11	H	0.104
12	H	0.116
13	H	0.109
14	H	0.116
15	H	0.109
16	H	0.127
17	H	0.139
18	H	0.104
19	H	0.127
20	H	0.139
21	H	0.104

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	1.037	1.037
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.168	0.399	0.000
y	0.399	-44.095	0.000
z	0.000	0.000	-46.159

Traceless
	x	y	z
x	-2.041	0.399	0.000
y	0.399	2.569	0.000
z	0.000	0.000	-0.527

Polar
3z²-r²	-1.055
x²-y²	-3.073
xy	0.399
xz	0.000
yz	0.000

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

	x	y	z
x	10.832	-0.538	0.000
y	-0.538	12.920	0.000
z	0.000	0.000	10.970

<r²> (average value of r²) Å²

<r²>	344.867
(<r²>)^1/2	18.571

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

using model chemistry: HSEh1PBE/TZVP

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/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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