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	hartrees
Energy at 0K	-552.957662
Energy at 298.15K	-552.964504
HF Energy	-552.738264
Nuclear repulsion energy	181.812691

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	3040	3.57	92.82	0.70	0.82
2	A'	3175	3030	11.51	101.24	0.75	0.86
3	A'	3070	2930	9.69	269.83	0.00	0.00
4	A'	1488	1420	21.37	2.97	0.74	0.85
5	A'	1468	1401	5.45	15.97	0.71	0.83
6	A'	1364	1301	7.25	1.97	0.10	0.18
7	A'	1060	1012	118.52	7.05	0.46	0.63
8	A'	1035	988	13.72	4.54	0.56	0.72
9	A'	963	919	21.32	7.28	0.70	0.83
10	A'	642	613	9.64	33.17	0.11	0.20
11	A'	366	350	9.10	2.22	0.35	0.52
12	A'	280	267	0.47	2.67	0.73	0.84
13	A'	225	215	0.70	0.09	0.52	0.69
14	A"	3184	3039	1.70	40.40	0.75	0.86
15	A"	3172	3027	0.09	10.20	0.75	0.86
16	A"	3068	2928	5.39	0.53	0.75	0.86
17	A"	1470	1403	0.17	17.14	0.75	0.86
18	A"	1454	1387	10.45	2.79	0.75	0.86
19	A"	1339	1278	1.07	0.26	0.75	0.86
20	A"	937	894	4.39	5.24	0.75	0.86
21	A"	906	865	0.96	0.31	0.75	0.86
22	A"	669	639	18.30	20.03	0.75	0.86
23	A"	312	298	10.33	4.47	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	-1.119	1.077	0.000
C3	0.264	-0.791	1.363
C4	0.264	-0.791	-1.363
H5	1.189	-1.367	1.348
H6	1.189	-1.367	-1.348
H7	0.191	-0.226	2.288
H8	0.191	-0.226	-2.288
H9	-0.607	-1.434	1.251
H10	-0.607	-1.434	-1.251

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.5250	1.8325	1.8325	2.4323	2.4323	2.3825	2.3825	2.4108	2.4108
O2	1.5250		2.6942	2.6942	3.6212	3.6212	2.9406	2.9406	2.8512	2.8512
C3	1.8325	2.6942		2.7254	1.0891	2.9215	1.0869	3.6951	1.0883	2.8287
C4	1.8325	2.6942	2.7254		2.9215	1.0891	3.6951	1.0869	2.8287	1.0883
H5	2.4323	3.6212	1.0891	2.9215		2.6965	1.7836	3.9396	1.7991	3.1594
H6	2.4323	3.6212	2.9215	1.0891	2.6965		3.9396	1.7836	3.1594	1.7991
H7	2.3825	2.9406	1.0869	3.6951	1.7836	3.9396		4.5762	1.7809	3.8234
H8	2.3825	2.9406	3.6951	1.0869	3.9396	1.7836	4.5762		3.8234	1.7809
H9	2.4108	2.8512	1.0883	2.8287	1.7991	3.1594	1.7809	3.8234		2.5013
H10	2.4108	2.8512	2.8287	1.0883	3.1594	1.7991	3.8234	1.7809	2.5013

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	110.102	S1	C3	H7	106.583
S1	C3	H9	108.558	S1	C4	H6	110.102
S1	C4	H8	106.583	S1	C4	H10	108.558
O2	S1	C3	106.368	O2	S1	C4	106.368
C3	S1	C4	96.083	H5	C3	H7	110.106
H5	C3	H9	111.441	H6	C4	H8	110.106
H6	C4	H10	111.441	H7	C3	H9	109.920
H8	C4	H10	109.920

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

using model chemistry: B2PLYP/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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Number	Element	Mulliken
1	S	0.547
2	O	-0.558
3	C	-0.396
4	C	-0.396
5	H	0.114
6	H	0.114
7	H	0.149
8	H	0.149
9	H	0.138
10	H	0.138

	x	y	z	Total
	2.866	-3.239	0.000	4.325
CHELPG
AIM
ESP

	x	y	z
x	6.422	-0.934	0.001
y	-0.934	7.052	-0.003
z	0.001	-0.003	7.746

<r²>	103.715
(<r²>)^1/2	10.184

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

using model chemistry: B2PLYP/TZVP

States and conformations

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