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	hartrees
Energy at 0K	-631.631508
Energy at 298.15K	-631.642540
Nuclear repulsion energy	319.568925

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3208	3037	7.06
2	A	3201	3030	9.87
3	A	3166	2997	20.11
4	A	3165	2996	12.45
5	A	3160	2992	14.79
6	A	3153	2985	2.29
7	A	3133	2966	3.15
8	A	3128	2961	12.23
9	A	3078	2913	19.70
10	A	3064	2900	22.97
11	A	1559	1476	12.64
12	A	1549	1467	13.60
13	A	1548	1465	12.38
14	A	1543	1461	11.71
15	A	1517	1436	10.71
16	A	1512	1431	6.48
17	A	1471	1393	18.99
18	A	1465	1387	24.36
19	A	1330	1259	2.60
20	A	1312	1242	8.79
21	A	1290	1221	3.32
22	A	1287	1218	0.52
23	A	1120	1060	12.17
24	A	1106	1047	5.32
25	A	1087	1029	2.61
26	A	1061	1004	3.84
27	A	1028	973	5.83
28	A	1026	972	9.63
29	A	831	787	31.69
30	A	814	771	7.13
31	A	791	749	8.06
32	A	628	595	5.87
33	A	549	519	2.54
34	A	440	417	2.73
35	A	338	320	1.09
36	A	259	246	2.51
37	A	248	234	3.84
38	A	203	192	6.30
39	A	199	189	6.93
40	A	171	162	5.06
41	A	117	111	3.26
42	A	47	45	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	-1.788	-1.204	0.580
H2	-2.619	-1.887	0.383
H3	-1.177	-1.637	1.377
H4	-2.190	-0.247	0.934
C5	2.403	-0.691	-0.016
H6	2.845	-0.166	-0.867
H7	3.207	-0.913	0.692
H8	2.011	-1.648	-0.372
C9	1.339	0.149	0.663
H10	1.725	1.100	1.032
H11	0.836	-0.360	1.488
C12	-0.991	-0.957	-0.681
H13	-0.254	-1.727	-0.920
S14	-0.024	0.697	-0.542
O15	-1.019	1.668	0.399
H16	-1.632	-0.796	-1.549

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	S14	O15	H16
C1		1.0935	1.0931	1.0968	4.2635	4.9636	5.0041	3.9414	3.4074	4.2251	2.9014	1.5122	2.2081	2.8255	2.9787	2.1737
H2	1.0935		1.7688	1.7826	5.1768	5.8631	5.9140	4.6966	4.4588	5.3113	3.9349	2.1552	2.7040	3.7767	3.8985	2.4279
H3	1.0931	1.7688		1.7761	3.9557	4.8349	4.4954	3.6363	3.1662	4.0039	2.3860	2.1749	2.4766	3.2337	3.4503	3.0781
H4	1.0968	1.7826	1.7761		4.7110	5.3485	5.4431	4.6174	3.5613	4.1416	3.0783	2.1337	3.0622	2.7860	2.3078	2.6040
C5	4.2635	5.1768	3.9557	4.7110		1.0935	1.0943	1.0937	1.5161	2.1833	2.1966	3.4679	2.9913	2.8444	4.1766	4.3172
H6	4.9636	5.8631	4.8349	5.3485	1.0935		1.7663	1.7715	2.1703	2.5424	3.1015	3.9211	3.4710	3.0136	4.4604	4.5725
H7	5.0041	5.9140	4.4954	5.4431	1.0943	1.7663		1.7618	2.1485	2.5224	2.5608	4.4163	3.9036	3.8144	4.9599	5.3337
H8	3.9414	4.6966	3.6363	4.6174	1.0937	1.7715	1.7618		2.1800	3.0996	2.5492	3.0953	2.3315	3.1094	4.5575	3.9217
C9	3.4074	4.4588	3.1662	3.5613	1.5161	2.1703	2.1485	2.1800		1.0913	1.0914	2.9079	2.9260	1.8998	2.8173	3.8226
H10	4.2251	5.3113	4.0039	4.1416	2.1833	2.5424	2.5224	3.0996	1.0913		1.7695	3.8136	3.9649	2.3869	2.8726	4.6399
H11	2.9014	3.9349	2.3860	3.0783	2.1966	3.1015	2.5608	2.5492	1.0914	1.7695		2.8974	2.9751	2.4443	2.9564	3.9372
C12	1.5122	2.1552	2.1749	2.1337	3.4679	3.9211	4.4163	3.0953	2.9079	3.8136	2.8974		1.0916	1.9215	2.8392	1.0914
H13	2.2081	2.7040	2.4766	3.0622	2.9913	3.4710	3.9036	2.3315	2.9260	3.9649	2.9751	1.0916		2.4645	3.7218	1.7779
S14	2.8255	3.7767	3.2337	2.7860	2.8444	3.0136	3.8144	3.1094	1.8998	2.3869	2.4443	1.9215	2.4645		1.6784	2.4149
O15	2.9787	3.8985	3.4503	2.3078	4.1766	4.4604	4.9599	4.5575	2.8173	2.8726	2.9564	2.8392	3.7218	1.6784		3.2007
H16	2.1737	2.4279	3.0781	2.6040	4.3172	4.5725	5.3337	3.9217	3.8226	4.6399	3.9372	1.0914	1.7779	2.4149	3.2007

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	H13	115.042	C1	C12	S14	110.180
C1	C12	H16	112.198	H2	C1	H3	107.979
H2	C1	H4	108.945	H2	C1	C12	110.579
H3	C1	H4	108.389	H3	C1	C12	112.187
H4	C1	C12	108.691	C5	C9	H10	112.706
C5	C9	H11	113.802	C5	C9	S14	112.264
H6	C5	H7	107.671	H6	C5	H8	108.177
H6	C5	C9	111.510	H7	C5	H8	107.268
H7	C5	C9	109.728	H8	C5	C9	112.290
C9	S14	C12	99.099	C9	S14	O15	103.701
H10	C9	H11	108.333	H10	C9	S14	102.497
H11	C9	S14	106.451	C12	S14	O15	103.924
H13	C12	S14	106.474	H13	C12	H16	109.058
S14	C12	H16	103.067

All results from a given calculation for C₄H₁₀OS (Diethyl sulfoxide)

using model chemistry: mPW1PW91/6-31G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.504
2	H	0.182
3	H	0.167
4	H	0.241
5	C	-0.506
6	H	0.191
7	H	0.194
8	H	0.177
9	C	-0.563
10	H	0.234
11	H	0.225
12	C	-0.563
13	H	0.200
14	S	0.798
15	O	-0.696
16	H	0.223

	x	y	z	Total
	2.656	-4.231	-0.872	5.071
CHELPG
AIM
ESP

	x	y	z
x	11.117	-0.047	0.313
y	-0.047	9.682	0.406
z	0.313	0.406	7.993

<r²>	235.929
(<r²>)^1/2	15.360

All results from a given calculation for C4H10OS (Diethyl sulfoxide)

using model chemistry: mPW1PW91/6-31G

States and conformations

All results from a given calculation for C₄H₁₀OS (Diethyl sulfoxide)