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	hartrees
Energy at 0K	-552.995798
Energy at 298.15K	-553.002697
HF Energy	-552.995798
Nuclear repulsion energy	184.071622

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	3168	2.08	89.65	0.70	0.83
2	A'	3158	3158	7.11	90.92	0.75	0.86
3	A'	3054	3054	6.32	328.01	0.00	0.00
4	A'	1468	1468	18.47	0.91	0.72	0.84
5	A'	1446	1446	4.99	8.21	0.69	0.82
6	A'	1327	1327	11.89	2.65	0.06	0.11
7	A'	1113	1113	142.61	12.94	0.40	0.57
8	A'	1025	1025	15.76	0.47	0.74	0.85
9	A'	956	956	6.42	0.86	0.71	0.83
10	A'	665	665	7.49	27.15	0.12	0.22
11	A'	367	367	6.56	1.88	0.20	0.33
12	A'	282	282	0.41	3.05	0.71	0.83
13	A'	230	230	0.28	0.09	0.61	0.76
14	A"	3167	3167	0.57	36.83	0.75	0.86
15	A"	3155	3155	0.05	10.63	0.75	0.86
16	A"	3053	3053	2.73	1.51	0.75	0.86
17	A"	1449	1449	0.03	8.38	0.75	0.86
18	A"	1432	1432	9.73	0.77	0.75	0.86
19	A"	1306	1306	2.51	0.47	0.75	0.86
20	A"	928	928	8.68	0.56	0.75	0.86
21	A"	888	888	2.64	0.16	0.75	0.86
22	A"	692	692	14.63	13.54	0.75	0.86
23	A"	318	318	8.49	3.60	0.75	0.86
24	A"	185	185	0.00	0.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.258	0.424	0.000
O2	-1.095	1.064	0.000
C3	0.258	-0.778	1.350
C4	0.258	-0.778	-1.350
H5	1.178	-1.362	1.322
H6	1.178	-1.362	-1.322
H7	0.206	-0.208	2.275
H8	0.206	-0.208	-2.275
H9	-0.620	-1.416	1.253
H10	-0.620	-1.416	-1.253

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.4969	1.8075	1.8075	2.4057	2.4057	2.3622	2.3622	2.3930	2.3930
O2	1.4969		2.6546	2.6546	3.5784	3.5784	2.9138	2.9138	2.8186	2.8186
C3	1.8075	2.6546		2.6992	1.0901	2.8857	1.0882	3.6698	1.0899	2.8195
C4	1.8075	2.6546	2.6992		2.8857	1.0901	3.6698	1.0882	2.8195	1.0899
H5	2.4057	3.5784	1.0901	2.8857		2.6448	1.7844	3.9012	1.8006	3.1413
H6	2.4057	3.5784	2.8857	1.0901	2.6448		3.9012	1.7844	3.1413	1.8006
H7	2.3622	2.9138	1.0882	3.6698	1.7844	3.9012		4.5506	1.7854	3.8193
H8	2.3622	2.9138	3.6698	1.0882	3.9012	1.7844	4.5506		3.8193	1.7854
H9	2.3930	2.8186	1.0899	2.8195	1.8006	3.1413	1.7854	3.8193		2.5051
H10	2.3930	2.8186	2.8195	1.0899	3.1413	1.8006	3.8193	1.7854	2.5051

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.754	S1	C3	H7	106.670
S1	C3	H9	108.825	S1	C4	H6	109.754
S1	C4	H8	106.670	S1	C4	H10	108.825
O2	S1	C3	106.525	O2	S1	C4	106.525
C3	S1	C4	96.600	H5	C3	H7	109.997
H5	C3	H9	111.374	H6	C4	H8	109.997
H6	C4	H10	111.374	H7	C3	H9	110.100
H8	C4	H10	110.100

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

using model chemistry: HSEh1PBE/daug-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	1.278
2	O	-1.134
3	C	-0.757
4	C	-0.757
5	H	0.276
6	H	0.276
7	H	0.297
8	H	0.297
9	H	0.113
10	H	0.113

	x	y	z	Total
	2.539	-3.225	0.000	4.105
CHELPG
AIM
ESP

	x	y	z
x	7.268	-0.662	0.000
y	-0.662	7.951	0.000
z	0.000	0.000	8.672

<r²>	101.406
(<r²>)^1/2	10.070

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

using model chemistry: HSEh1PBE/daug-cc-pVTZ

States and conformations

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