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	hartrees
Energy at 0K	-478.030891
Energy at 298.15K
HF Energy	-478.030891
Nuclear repulsion energy	109.744899

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3135	3041	11.33	113.10	0.66	0.80
2	A₁	3025	2934	32.50	299.98	0.00	0.00
3	A₁	1457	1413	0.18	24.46	0.75	0.86
4	A₁	1340	1300	1.60	2.23	0.17	0.29
5	A₁	1036	1005	11.56	4.81	0.50	0.67
6	A₁	683	663	3.49	15.66	0.15	0.26
7	A₁	259	252	0.09	2.75	0.62	0.77
8	A₂	3113	3020	0.00	18.24	0.75	0.86
9	A₂	1434	1391	0.00	32.72	0.75	0.86
10	A₂	936	908	0.00	5.12	0.75	0.86
11	A₂	179	174	0.00	0.11	0.75	0.86
12	B₁	3106	3013	35.46	133.60	0.75	0.86
13	B₁	1443	1400	13.16	0.00	0.75	0.86
14	B₁	974	945	6.37	4.70	0.75	0.86
15	B₁	181	176	1.13	0.08	0.75	0.86
16	B₂	3136	3042	3.23	64.61	0.75	0.86
17	B₂	3027	2936	31.76	1.14	0.75	0.86
18	B₂	1449	1406	17.47	0.31	0.75	0.86
19	B₂	1313	1274	10.25	3.40	0.75	0.86
20	B₂	898	871	0.56	2.40	0.75	0.86
21	B₂	733	711	0.04	7.92	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.665
C2	0.000	1.393	-0.516
C3	0.000	-1.393	-0.516
H4	0.000	2.318	0.079
H5	0.000	-2.318	0.079
H6	0.901	1.378	-1.150
H7	-0.901	1.378	-1.150
H8	-0.901	-1.378	-1.150
H9	0.901	-1.378	-1.150

	S1	C2	C3	H4	H5	H6	H7	H8	H9
S1		1.8262	1.8262	2.3908	2.3908	2.4501	2.4501	2.4501	2.4501
C2	1.8262		2.7866	1.0998	3.7588	1.1017	1.1017	2.9821	2.9821
C3	1.8262	2.7866		3.7588	1.0998	2.9821	2.9821	1.1017	1.1017
H4	2.3908	1.0998	3.7588		4.6362	1.7907	1.7907	3.9979	3.9979
H5	2.3908	3.7588	1.0998	4.6362		3.9979	3.9979	1.7907	1.7907
H6	2.4501	1.1017	2.9821	1.7907	3.9979		1.8016	3.2924	2.7558
H7	2.4501	1.1017	2.9821	1.7907	3.9979	1.8016		2.7558	3.2924
H8	2.4501	2.9821	1.1017	3.9979	1.7907	3.2924	2.7558		1.8016
H9	2.4501	2.9821	1.1017	3.9979	1.7907	2.7558	3.2924	1.8016

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	H4	106.953	S1	C2	H6	111.186
S1	C2	H7	111.186	S1	C3	H5	106.953
S1	C3	H8	111.186	S1	C3	H9	111.186
C2	S1	C3	99.446	H4	C2	H6	108.861
H4	C2	H7	108.861	H5	C3	H8	108.861
H5	C3	H9	108.861	H6	C2	H7	109.704
H8	C3	H9	109.704

All results from a given calculation for CH₃SCH₃ (Dimethyl sulfide)

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	S	-0.078
2	C	-0.119
3	C	-0.119
4	H	0.055
5	H	0.055
6	H	0.052
7	H	0.052
8	H	0.052
9	H	0.052

<r²>	77.239
(<r²>)^1/2	8.789

All results from a given calculation for CH3SCH3 (Dimethyl sulfide)

using model chemistry: B3LYP/cc-pVDZ

States and conformations

All results from a given calculation for CH₃SCH₃ (Dimethyl sulfide)