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	hartrees
Energy at 0K	-552.981000
Energy at 298.15K	-552.987845
HF Energy	-552.738285
Nuclear repulsion energy	181.851180

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'	3185	3039	3.53	92.66	0.70	0.82
2	A'	3175	3030	11.39	101.12	0.75	0.86
3	A'	3070	2930	9.62	269.63	0.00	0.00
4	A'	1488	1420	21.44	2.97	0.74	0.85
5	A'	1468	1401	5.46	15.97	0.71	0.83
6	A'	1364	1302	7.35	1.97	0.10	0.18
7	A'	1060	1012	118.68	7.05	0.45	0.63
8	A'	1036	988	13.78	4.52	0.56	0.72
9	A'	963	919	21.31	7.27	0.70	0.83
10	A'	643	613	9.67	33.07	0.11	0.20
11	A'	366	350	9.12	2.21	0.35	0.52
12	A'	280	267	0.47	2.66	0.73	0.84
13	A'	225	215	0.70	0.09	0.52	0.69
14	A"	3184	3038	1.66	40.37	0.75	0.86
15	A"	3172	3027	0.09	10.20	0.75	0.86
16	A"	3068	2928	5.33	0.52	0.75	0.86
17	A"	1470	1403	0.17	17.16	0.75	0.86
18	A"	1454	1387	10.52	2.76	0.75	0.86
19	A"	1340	1278	1.12	0.26	0.75	0.86
20	A"	937	894	4.44	5.22	0.75	0.86
21	A"	906	865	0.98	0.31	0.75	0.86
22	A"	670	640	18.37	19.98	0.75	0.86
23	A"	312	298	10.35	4.46	0.75	0.86
24	A"	158	151	0.01	0.26	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.264	0.434	0.000
O2	-1.118	1.076	0.000
C3	0.264	-0.791	1.362
C4	0.264	-0.791	-1.362
H5	1.188	-1.367	1.348
H6	1.188	-1.367	-1.348
H7	0.191	-0.226	2.288
H8	0.191	-0.226	-2.288
H9	-0.606	-1.434	1.250
H10	-0.606	-1.434	-1.250

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.5248	1.8320	1.8320	2.4318	2.4318	2.3819	2.3819	2.4103	2.4103
O2	1.5248		2.6935	2.6935	3.6204	3.6204	2.9397	2.9397	2.8506	2.8506
C3	1.8320	2.6935		2.7249	1.0888	2.9212	1.0867	3.6942	1.0880	2.8281
C4	1.8320	2.6935	2.7249		2.9212	1.0888	3.6942	1.0867	2.8281	1.0880
H5	2.4318	3.6204	1.0888	2.9212		2.6965	1.7832	3.9391	1.7987	3.1589
H6	2.4318	3.6204	2.9212	1.0888	2.6965		3.9391	1.7832	3.1589	1.7987
H7	2.3819	2.9397	1.0867	3.6942	1.7832	3.9391		4.5751	1.7804	3.8225
H8	2.3819	2.9397	3.6942	1.0867	3.9391	1.7832	4.5751		3.8225	1.7804
H9	2.4103	2.8506	1.0880	2.8281	1.7987	3.1589	1.7804	3.8225		2.5008
H10	2.4103	2.8506	2.8281	1.0880	3.1589	1.7987	3.8225	1.7804	2.5008

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	110.107	S1	C3	H7	106.581
S1	C3	H9	108.567	S1	C4	H6	110.107
S1	C4	H8	106.581	S1	C4	H10	108.567
O2	S1	C3	106.359	O2	S1	C4	106.359
C3	S1	C4	96.089	H5	C3	H7	110.104
H5	C3	H9	111.438	H6	C4	H8	110.104
H6	C4	H10	111.438	H7	C3	H9	109.913
H8	C4	H10	109.913

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

using model chemistry: B2PLYP=FULL/TZVP

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/TZVP

States and conformations

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