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	hartrees
Energy at 0K	-832.997779
Energy at 298.15K
HF Energy	-832.997779
Nuclear repulsion energy	149.466316

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	3187	3043	4.33	53.51	0.75	0.86
2	A	3169	3026	3.67	81.16	0.75	0.86
3	A	3081	2942	11.70	124.96	0.03	0.05
4	A	2653	2534	15.44	149.35	0.31	0.47
5	A	1541	1472	13.70	17.99	0.73	0.84
6	A	1528	1459	15.83	25.31	0.75	0.86
7	A	1418	1354	0.07	7.28	0.42	0.60
8	A	1023	976	15.48	6.28	0.59	0.74
9	A	1016	970	7.13	6.69	0.75	0.86
10	A	920	878	9.45	34.57	0.66	0.80
11	A	701	670	1.70	12.10	0.31	0.48
12	A	511	488	0.75	13.34	0.28	0.44
13	A	364	347	21.13	12.62	0.75	0.86
14	A	244	233	0.15	5.32	0.62	0.76
15	A	167	160	0.73	0.04	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-1.637	0.685	-0.006
S2	-0.469	-0.709	0.016
S3	1.339	0.245	-0.088
H4	1.552	0.466	1.225
H5	-1.467	1.311	-0.882
H6	-2.638	0.250	-0.062
H7	-1.554	1.280	0.904

	C1	S2	S3	H4	H5	H6	H7
C1		1.8188	3.0098	3.4255	1.0897	1.0933	1.0901
S2	1.8188		2.0472	2.6315	2.4255	2.3734	2.4333
S3	3.0098	2.0472		1.3484	3.1051	3.9780	3.2293
H4	3.4255	2.6315	1.3484		3.7773	4.3890	3.2274
H5	1.0897	2.4255	3.1051	3.7773		1.7805	1.7877
H6	1.0933	2.3734	3.9780	4.3890	1.7805		1.7799
H7	1.0901	2.4333	3.2293	3.2274	1.7877	1.7799

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.092	S2	C1	H5	110.491
S2	C1	H6	106.505	S2	C1	H7	111.056
S2	S3	H4	99.548	H5	C1	H6	109.296
H5	C1	H7	110.190	H6	C1	H7	109.214

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

using model chemistry: B1B95/3-21G*

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	-0.793
2	S	0.062
3	S	-0.162
4	H	0.149
5	H	0.254
6	H	0.247
7	H	0.242

	x	y	z	Total
	-1.097	1.381	1.015	2.035
CHELPG
AIM
ESP

	x	y	z
x	8.236	0.511	0.241
y	0.511	5.099	0.151
z	0.241	0.151	4.558

<r²>	101.566
(<r²>)^1/2	10.078

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

using model chemistry: B1B95/3-21G*

States and conformations

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