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	hartrees
Energy at 0K	-552.884551
Energy at 298.15K	-552.891319
HF Energy	-552.672396
Nuclear repulsion energy	181.449655

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'	3188	3055	3.15	106.56	0.70	0.83
2	A'	3181	3049	9.93	108.24	0.75	0.85
3	A'	3063	2936	9.43	247.47	0.00	0.01
4	A'	1466	1405	15.75	2.27	0.75	0.86
5	A'	1442	1382	4.73	20.46	0.71	0.83
6	A'	1319	1264	6.67	0.67	0.22	0.36
7	A'	1065	1021	97.18	7.34	0.45	0.62
8	A'	1015	973	15.35	3.10	0.47	0.64
9	A'	942	903	8.32	5.22	0.73	0.85
10	A'	637	611	10.50	29.70	0.10	0.19
11	A'	353	338	6.70	1.97	0.40	0.57
12	A'	276	265	0.68	2.62	0.74	0.85
13	A'	220	211	1.13	0.06	0.23	0.38
14	A"	3187	3055	1.38	45.27	0.75	0.86
15	A"	3178	3046	0.01	9.50	0.75	0.86
16	A"	3061	2934	6.30	0.49	0.75	0.86
17	A"	1448	1388	0.06	26.20	0.75	0.86
18	A"	1428	1369	7.67	3.03	0.75	0.86
19	A"	1293	1240	0.24	0.08	0.75	0.86
20	A"	910	872	4.41	3.17	0.75	0.86
21	A"	881	844	2.13	0.20	0.75	0.86
22	A"	662	635	21.28	16.68	0.75	0.86
23	A"	295	283	8.45	4.29	0.75	0.86
24	A"	163	156	0.00	0.18	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.267	0.438	0.000
O2	-1.126	1.068	0.000
C3	0.267	-0.791	1.360
C4	0.267	-0.791	-1.360
H5	1.187	-1.394	1.340
H6	1.187	-1.394	-1.340
H7	0.208	-0.219	2.295
H8	0.208	-0.219	-2.295
H9	-0.631	-1.417	1.252
H10	-0.631	-1.417	-1.252

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.5288	1.8334	1.8334	2.4490	2.4490	2.3883	2.3883	2.4107	2.4107
O2	1.5288		2.6922	2.6922	3.6340	3.6340	2.9505	2.9505	2.8260	2.8260
C3	1.8334	2.6922		2.7208	1.0998	2.9156	1.0979	3.7009	1.0994	2.8318
C4	1.8334	2.6922	2.7208		2.9156	1.0998	3.7009	1.0979	2.8318	1.0994
H5	2.4490	3.6340	1.0998	2.9156		2.6799	1.8031	3.9439	1.8193	3.1652
H6	2.4490	3.6340	2.9156	1.0998	2.6799		3.9439	1.8031	3.1652	1.8193
H7	2.3883	2.9505	1.0979	3.7009	1.8031	3.9439		4.5909	1.7967	3.8367
H8	2.3883	2.9505	3.7009	1.0979	3.9439	1.8031	4.5909		3.8367	1.7967
H9	2.4107	2.8260	1.0994	2.8318	1.8193	3.1652	1.7967	3.8367		2.5032
H10	2.4107	2.8260	2.8318	1.0994	3.1652	1.8193	3.8367	1.7967	2.5032

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	110.719	S1	C3	H7	106.409
S1	C3	H9	107.936	S1	C4	H6	110.719
S1	C4	H8	106.409	S1	C4	H10	107.936
O2	S1	C3	106.046	O2	S1	C4	106.046
C3	S1	C4	95.807	H5	C3	H7	110.266
H5	C3	H9	111.642	H6	C4	H8	110.266
H6	C4	H10	111.642	H7	C3	H9	109.708
H8	C4	H10	109.708

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

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

States and conformations

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