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	hartrees
Energy at 0K	-552.965493
Energy at 298.15K	-552.972418
HF Energy	-552.965493
Nuclear repulsion energy	184.134958

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'	3168	3046	1.95	89.54	0.71	0.83
2	A'	3159	3038	6.68	90.20	0.75	0.85
3	A'	3054	2936	6.09	326.43	0.00	0.00
4	A'	1467	1411	18.56	0.89	0.72	0.84
5	A'	1445	1389	4.97	8.07	0.69	0.82
6	A'	1326	1275	12.22	2.59	0.06	0.11
7	A'	1116	1073	143.64	12.79	0.41	0.58
8	A'	1024	984	15.79	0.45	0.75	0.86
9	A'	956	919	6.10	0.85	0.71	0.83
10	A'	668	642	7.37	26.83	0.12	0.22
11	A'	367	353	6.59	1.78	0.20	0.34
12	A'	282	271	0.42	3.04	0.71	0.83
13	A'	230	221	0.28	0.08	0.62	0.77
14	A"	3168	3046	0.52	36.48	0.75	0.86
15	A"	3156	3034	0.06	10.55	0.75	0.86
16	A"	3053	2935	2.60	1.43	0.75	0.86
17	A"	1448	1392	0.02	8.41	0.75	0.86
18	A"	1431	1376	9.82	0.73	0.75	0.86
19	A"	1305	1255	2.61	0.45	0.75	0.86
20	A"	928	892	8.91	0.56	0.75	0.86
21	A"	887	853	2.67	0.15	0.75	0.86
22	A"	695	668	14.45	13.26	0.75	0.86
23	A"	319	306	8.51	3.56	0.75	0.86
24	A"	186	178	0.00	0.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.258	0.424	0.000
O2	-1.094	1.065	0.000
C3	0.258	-0.778	1.349
C4	0.258	-0.778	-1.349
H5	1.179	-1.361	1.322
H6	1.179	-1.361	-1.322
H7	0.205	-0.208	2.275
H8	0.205	-0.208	-2.275
H9	-0.620	-1.416	1.251
H10	-0.620	-1.416	-1.251

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.4963	1.8065	1.8065	2.4049	2.4049	2.3616	2.3616	2.3926	2.3926
O2	1.4963		2.6536	2.6536	3.5777	3.5777	2.9125	2.9125	2.8188	2.8188
C3	1.8065	2.6536		2.6974	1.0905	2.8848	1.0887	3.6685	1.0903	2.8175
C4	1.8065	2.6536	2.6974		2.8848	1.0905	3.6685	1.0887	2.8175	1.0903
H5	2.4049	3.5777	1.0905	2.8848		2.6444	1.7849	3.9009	1.8014	3.1403
H6	2.4049	3.5777	2.8848	1.0905	2.6444		3.9009	1.7849	3.1403	1.8014
H7	2.3616	2.9125	1.0887	3.6685	1.7849	3.9009		4.5497	1.7860	3.8176
H8	2.3616	2.9125	3.6685	1.0887	3.9009	1.7849	4.5497		3.8176	1.7860
H9	2.3926	2.8188	1.0903	2.8175	1.8014	3.1403	1.7860	3.8176		2.5022
H10	2.3926	2.8188	2.8175	1.0903	3.1403	1.8014	3.8176	1.7860	2.5022

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.742	S1	C3	H7	106.673
S1	C3	H9	108.840	S1	C4	H6	109.742
S1	C4	H8	106.673	S1	C4	H10	108.840
O2	S1	C3	106.542	O2	S1	C4	106.542
C3	S1	C4	96.589	H5	C3	H7	109.986
H5	C3	H9	111.383	H6	C4	H8	109.986
H6	C4	H10	111.383	H7	C3	H9	110.096
H8	C4	H10	110.096

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

using model chemistry: PBE1PBE/aug-cc-pVTZ

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	0.790
2	O	-0.864
3	C	-0.646
4	C	-0.646
5	H	0.258
6	H	0.258
7	H	0.210
8	H	0.210
9	H	0.215
10	H	0.215

	x	y	z	Total
	2.537	-3.233	0.000	4.110
CHELPG
AIM
ESP

	x	y	z
x	7.242	-0.668	0.000
y	-0.668	7.919	0.000
z	0.000	0.000	8.631

<r²>	101.334
(<r²>)^1/2	10.066

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

using model chemistry: PBE1PBE/aug-cc-pVTZ

States and conformations

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