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	hartrees
Energy at 0K	-552.928822
Energy at 298.15K	-552.935614
HF Energy	-552.700793
Nuclear repulsion energy	181.061326

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'	3180	3180	3.01	88.10	0.70	0.82
2	A'	3168	3168	10.10	94.88	0.75	0.86
3	A'	3054	3054	9.92	324.91	0.00	0.00
4	A'	1459	1459	16.78	0.84	0.66	0.80
5	A'	1436	1436	4.14	8.67	0.71	0.83
6	A'	1315	1315	5.99	4.40	0.04	0.07
7	A'	1028	1028	109.07	11.97	0.31	0.47
8	A'	1015	1015	16.09	0.34	0.74	0.85
9	A'	940	940	18.62	2.11	0.64	0.78
10	A'	640	640	7.53	36.92	0.11	0.19
11	A'	351	351	6.46	2.28	0.20	0.33
12	A'	275	275	0.50	3.42	0.74	0.85
13	A'	219	219	0.30	0.09	0.59	0.74
14	A"	3181	3181	1.34	35.79	0.75	0.86
15	A"	3165	3165	0.03	11.49	0.75	0.86
16	A"	3053	3053	4.80	1.83	0.75	0.86
17	A"	1439	1439	0.01	9.03	0.75	0.86
18	A"	1422	1422	8.44	0.65	0.75	0.86
19	A"	1291	1291	0.30	0.90	0.75	0.86
20	A"	920	920	4.69	0.57	0.75	0.86
21	A"	882	882	1.55	0.19	0.75	0.86
22	A"	668	668	12.55	18.46	0.75	0.86
23	A"	302	302	8.33	4.34	0.75	0.86
24	A"	167	167	0.00	0.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.268	0.433	0.000
O2	-1.137	1.068	0.000
C3	0.268	-0.788	1.367
C4	0.268	-0.788	-1.367
H5	1.198	-1.370	1.342
H6	1.198	-1.370	-1.342
H7	0.205	-0.213	2.297
H8	0.205	-0.213	-2.297
H9	-0.614	-1.428	1.256
H10	-0.614	-1.428	-1.256

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.5422	1.8326	1.8326	2.4322	2.4322	2.3865	2.3865	2.4130	2.4130
O2	1.5422		2.6995	2.6995	3.6327	3.6327	2.9525	2.9525	2.8433	2.8433
C3	1.8326	2.6995		2.7341	1.0972	2.9224	1.0948	3.7090	1.0964	2.8411
C4	1.8326	2.6995	2.7341		2.9224	1.0972	3.7090	1.0948	2.8411	1.0964
H5	2.4322	3.6327	1.0972	2.9224		2.6833	1.7990	3.9448	1.8149	3.1680
H6	2.4322	3.6327	2.9224	1.0972	2.6833		3.9448	1.7990	3.1680	1.8149
H7	2.3865	2.9525	1.0948	3.7090	1.7990	3.9448		4.5933	1.7977	3.8437
H8	2.3865	2.9525	3.7090	1.0948	3.9448	1.7990	4.5933		3.8437	1.7977
H9	2.4130	2.8433	1.0964	2.8411	1.8149	3.1680	1.7977	3.8437		2.5128
H10	2.4130	2.8433	2.8411	1.0964	3.1680	1.8149	3.8437	1.7977	2.5128

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.662	S1	C3	H7	106.483
S1	C3	H9	108.302	S1	C4	H6	109.662
S1	C4	H8	106.483	S1	C4	H10	108.302
O2	S1	C3	105.918	O2	S1	C4	105.918
C3	S1	C4	96.479	H5	C3	H7	110.316
H5	C3	H9	111.660	H6	C4	H8	110.316
H6	C4	H10	111.660	H7	C3	H9	110.260
H8	C4	H10	110.260

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

using model chemistry: B2PLYP=FULL/daug-cc-pVDZ

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

using model chemistry: B2PLYP=FULL/daug-cc-pVDZ

States and conformations

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