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	hartrees
Energy at 0K	-827.592370
Energy at 298.15K
HF Energy	-827.592370
Nuclear repulsion energy	146.817700

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	3463	3090	1.13	42.62	0.71	0.83
2	A	3446	3075	4.85	27.87	0.74	0.85
3	A	3280	2927	2.66	49.84	0.01	0.02
4	A	2885	2575	41.45	82.36	0.29	0.44
5	A	1685	1503	5.85	14.16	0.73	0.85
6	A	1669	1489	4.99	19.35	0.75	0.86
7	A	1535	1370	7.87	4.76	0.65	0.78
8	A	1064	950	9.64	4.70	0.61	0.76
9	A	1057	943	1.49	5.00	0.74	0.85
10	A	1000	892	11.67	16.81	0.71	0.83
11	A	815	727	1.34	12.29	0.30	0.47
12	A	597	533	0.15	11.90	0.31	0.47
13	A	265	237	5.60	5.22	0.70	0.83
14	A	246	219	4.06	14.10	0.72	0.84
15	A	151	135	0.31	0.16	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.621	0.719	-0.004
S2	-0.499	-0.734	0.011
S3	1.363	0.249	-0.087
H4	1.523	0.402	1.264
H5	-1.489	1.336	-0.907
H6	-2.656	0.342	0.006
H7	-1.483	1.363	0.880

	C1	S2	S3	H4	H5	H6	H7
C1		1.8355	3.0224	3.4046	1.1021	1.1011	1.1026
S2	1.8355		2.1083	2.6355	2.4717	2.4103	2.4738
S3	3.0224	2.1083		1.3687	3.1610	4.0214	3.2056
H4	3.4046	2.6355	1.3687		3.8284	4.3639	3.1786
H5	1.1021	2.4717	3.1610	3.8284		1.7844	1.7869
H6	1.1011	2.4103	4.0214	4.3639	1.7844		1.7838
H7	1.1026	2.4738	3.2056	3.1786	1.7869	1.7838

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	99.830	S2	C1	H5	112.158
S2	C1	H6	107.686	S2	C1	H7	112.286
S2	S3	H4	96.243	H5	C1	H6	108.178
H5	C1	H7	108.293	H6	C1	H7	108.087

All results from a given calculation for CH₃SSH (Hydrogen methyl disulfide)

using model chemistry: B3LYP/STO-3G

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	C	-0.306
2	S	0.078
3	S	0.018
4	H	-0.025
5	H	0.079
6	H	0.082
7	H	0.074

	x	y	z	Total
	-0.456	0.619	0.683	1.029
CHELPG
AIM
ESP

	x	y	z
x	4.884	0.379	0.332
y	0.379	2.295	0.143
z	0.332	0.143	2.122

<r²>	101.659
(<r²>)^1/2	10.083

All results from a given calculation for CH3SSH (Hydrogen methyl disulfide)

using model chemistry: B3LYP/STO-3G

States and conformations

All results from a given calculation for CH₃SSH (Hydrogen methyl disulfide)