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	hartrees
Energy at 0K	-553.085045
Energy at 298.15K	-553.091350
HF Energy	-553.085045
Nuclear repulsion energy	172.782845

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3218	3096	2.82	104.99	0.70	0.82
2	A'	3206	3085	12.17	109.52	0.75	0.86
3	A'	3082	2966	10.62	226.91	0.00	0.01
4	A'	1524	1467	27.62	3.16	0.69	0.81
5	A'	1505	1448	6.03	27.16	0.73	0.84
6	A'	1373	1321	2.30	0.24	0.35	0.52
7	A'	1038	999	21.46	10.57	0.68	0.81
8	A'	1003	965	13.01	7.12	0.72	0.84
9	A'	804	773	33.23	8.11	0.63	0.77
10	A'	565	544	8.42	44.52	0.10	0.18
11	A'	287	276	5.03	3.15	0.39	0.56
12	A'	233	225	1.88	3.33	0.75	0.86
13	A'	172	166	0.73	0.07	0.35	0.52
14	A"	3217	3095	2.21	39.01	0.75	0.86
15	A"	3204	3083	0.03	8.92	0.75	0.86
16	A"	3082	2965	6.26	0.75	0.75	0.86
17	A"	1510	1453	1.70	34.33	0.75	0.86
18	A"	1492	1436	12.45	3.74	0.75	0.86
19	A"	1348	1297	0.01	0.26	0.75	0.86
20	A"	955	919	0.30	10.23	0.75	0.86
21	A"	924	889	0.99	1.37	0.75	0.86
22	A"	595	573	10.45	27.74	0.75	0.86
23	A"	221	213	6.09	7.10	0.75	0.86
24	A"	131	126	0.04	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.294	0.450	0.000
O2	-1.244	1.128	0.000
C3	0.294	-0.831	1.421
C4	0.294	-0.831	-1.421
H5	1.208	-1.423	1.356
H6	1.208	-1.423	-1.356
H7	0.261	-0.256	2.346
H8	0.261	-0.256	-2.346
H9	-0.603	-1.443	1.317
H10	-0.603	-1.443	-1.317

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.6804	1.9130	1.9130	2.4863	2.4863	2.4496	2.4496	2.4741	2.4741
O2	1.6804		2.8673	2.8673	3.7892	3.7892	3.1114	3.1114	2.9594	2.9594
C3	1.9130	2.8673		2.8423	1.0912	2.9830	1.0891	3.8105	1.0906	2.9456
C4	1.9130	2.8673	2.8423		2.9830	1.0912	3.8105	1.0891	2.9456	1.0906
H5	2.4863	3.7892	1.0912	2.9830		2.7119	1.7997	3.9951	1.8111	3.2286
H6	2.4863	3.7892	2.9830	1.0912	2.7119		3.9951	1.7997	3.2286	1.8111
H7	2.4496	3.1114	1.0891	3.8105	1.7997	3.9951		4.6911	1.7924	3.9459
H8	2.4496	3.1114	3.8105	1.0891	3.9951	1.7997	4.6911		3.9459	1.7924
H9	2.4741	2.9594	1.0906	2.9456	1.8111	3.2286	1.7924	3.9459		2.6342
H10	2.4741	2.9594	2.9456	1.0906	3.2286	1.8111	3.9459	1.7924	2.6342

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	108.601	S1	C3	H7	106.095
S1	C3	H9	107.754	S1	C4	H6	108.601
S1	C4	H8	106.095	S1	C4	H10	107.754
O2	S1	C3	105.686	O2	S1	C4	105.686
C3	S1	C4	95.959	H5	C3	H7	111.263
H5	C3	H9	112.222	H6	C4	H8	111.263
H6	C4	H10	112.222	H7	C3	H9	110.633
H8	C4	H10	110.633

All results from a given calculation for CH₃SOCH₃ (Dimethyl sulfoxide)

using model chemistry: TPSSh/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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Number	Element	Mulliken
1	S	0.754
2	O	-0.654
3	C	-0.665
4	C	-0.665
5	H	0.185
6	H	0.185
7	H	0.217
8	H	0.217
9	H	0.213
10	H	0.213

	x	y	z	Total
	3.155	-3.668	0.000	4.838
CHELPG
AIM
ESP

	x	y	z
x	6.098	-1.359	0.000
y	-1.359	6.622	0.000
z	0.000	0.000	7.344

<r²>	111.640
(<r²>)^1/2	10.566

All results from a given calculation for CH3SOCH3 (Dimethyl sulfoxide)

using model chemistry: TPSSh/6-31G

States and conformations

All results from a given calculation for CH₃SOCH₃ (Dimethyl sulfoxide)