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	hartrees
Energy at 0K	-478.068158
Energy at 298.15K
HF Energy	-478.068158
Nuclear repulsion energy	109.898381

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	3132	3018	12.89	106.94	0.66	0.80
2	A₁	3035	2924	35.72	317.71	0.00	0.00
3	A₁	1491	1436	0.86	20.65	0.75	0.86
4	A₁	1376	1326	2.07	1.29	0.08	0.15
5	A₁	1055	1016	14.85	8.90	0.41	0.58
6	A₁	677	652	3.21	18.32	0.19	0.32
7	A₁	261	251	0.03	2.73	0.59	0.74
8	A₂	3113	2999	0.00	17.78	0.75	0.86
9	A₂	1467	1413	0.00	30.23	0.75	0.86
10	A₂	952	917	0.00	8.01	0.75	0.86
11	A₂	178	171	0.00	0.28	0.75	0.86
12	B₁	3107	2993	37.86	129.11	0.75	0.86
13	B₁	1475	1421	16.61	0.61	0.75	0.86
14	B₁	990	954	6.72	5.02	0.75	0.86
15	B₁	181	174	1.26	0.26	0.75	0.86
16	B₂	3133	3018	4.68	58.79	0.75	0.86
17	B₂	3037	2926	30.82	1.29	0.75	0.86
18	B₂	1483	1429	18.87	0.14	0.75	0.86
19	B₂	1351	1302	5.11	3.65	0.75	0.86
20	B₂	917	883	0.02	4.40	0.75	0.86
21	B₂	727	701	0.05	10.35	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.665
C2	0.000	1.396	-0.517
C3	0.000	-1.396	-0.517
H4	0.000	2.312	0.073
H5	0.000	-2.312	0.073
H6	0.892	1.381	-1.144
H7	-0.892	1.381	-1.144
H8	-0.892	-1.381	-1.144
H9	0.892	-1.381	-1.144

	S1	C2	C3	H4	H5	H6	H7	H8	H9
S1		1.8288	1.8288	2.3861	2.3861	2.4437	2.4437	2.4437	2.4437
C2	1.8288		2.7918	1.0892	3.7541	1.0904	1.0904	2.9830	2.9830
C3	1.8288	2.7918		3.7541	1.0892	2.9830	2.9830	1.0904	1.0904
H4	2.3861	1.0892	3.7541		4.6231	1.7727	1.7727	3.9885	3.9885
H5	2.3861	3.7541	1.0892	4.6231		3.9885	3.9885	1.7727	1.7727
H6	2.4437	1.0904	2.9830	1.7727	3.9885		1.7847	3.2878	2.7613
H7	2.4437	1.0904	2.9830	1.7727	3.9885	1.7847		2.7613	3.2878
H8	2.4437	2.9830	1.0904	3.9885	1.7727	3.2878	2.7613		1.7847
H9	2.4437	2.9830	1.0904	3.9885	1.7727	2.7613	3.2878	1.7847

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	H4	106.963	S1	C2	H6	111.132
S1	C2	H7	111.132	S1	C3	H5	106.963
S1	C3	H8	111.132	S1	C3	H9	111.132
C2	S1	C3	99.508	H4	C2	H6	108.842
H4	C2	H7	108.842	H5	C3	H8	108.842
H5	C3	H9	108.842	H6	C2	H7	109.837
H8	C3	H9	109.837

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

using model chemistry: B3LYPultrafine/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	-0.025
2	C	-0.397
3	C	-0.397
4	H	0.141
5	H	0.141
6	H	0.134
7	H	0.134
8	H	0.134
9	H	0.134

<r²>	77.442
(<r²>)^1/2	8.800

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

using model chemistry: B3LYPultrafine/TZVP

States and conformations

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