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	hartrees
Energy at 0K	-836.840884
Energy at 298.15K
HF Energy	-836.840884
Nuclear repulsion energy	148.028598

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	3154	3038	6.47	61.36	0.75	0.86
2	A	3139	3024	5.80	95.84	0.73	0.85
3	A	3048	2936	17.86	165.43	0.02	0.04
4	A	2637	2540	7.72	162.70	0.28	0.44
5	A	1467	1413	12.61	10.14	0.75	0.86
6	A	1452	1398	10.29	12.00	0.75	0.86
7	A	1356	1306	2.45	2.22	0.63	0.77
8	A	985	948	10.36	3.15	0.58	0.73
9	A	981	945	9.64	3.08	0.64	0.78
10	A	872	840	8.17	21.80	0.57	0.73
11	A	702	676	2.16	11.18	0.34	0.50
12	A	491	473	0.97	16.07	0.30	0.46
13	A	323	311	20.73	9.29	0.75	0.86
14	A	238	229	0.39	4.08	0.61	0.76
15	A	181	174	0.84	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.647	0.693	-0.005
S2	-0.488	-0.707	0.015
S3	1.363	0.242	-0.088
H4	1.573	0.436	1.234
H5	-1.492	1.314	-0.887
H6	-2.645	0.249	-0.048
H7	-1.560	1.293	0.901

	C1	S2	S3	H4	H5	H6	H7
C1		1.8177	3.0447	3.4600	1.0900	1.0932	1.0905
S2	1.8177		2.0825	2.6537	2.4303	2.3606	2.4371
S3	3.0447	2.0825		1.3529	3.1528	4.0083	3.2604
H4	3.4600	2.6537	1.3529		3.8301	4.4128	3.2659
H5	1.0900	2.4303	3.1528	3.8301		1.7795	1.7897
H6	1.0932	2.3606	4.0083	4.4128	1.7795		1.7799
H7	1.0905	2.4371	3.2604	3.2659	1.7897	1.7799

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.425	S2	C1	H5	110.912
S2	C1	H6	105.666	S2	C1	H7	111.393
S2	S3	H4	98.932	H5	C1	H6	109.203
H5	C1	H7	110.334	H6	C1	H7	109.198

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

using model chemistry: B3PW91/6-311G**

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	-0.500
2	S	0.006
3	S	-0.106
4	H	0.098
5	H	0.176
6	H	0.163
7	H	0.163

	x	y	z	Total
	-1.089	1.387	1.011	2.033
CHELPG
AIM
ESP

	x	y	z
x	9.275	0.416	0.101
y	0.416	6.174	0.071
z	0.101	0.071	5.157

<r²>	103.560
(<r²>)^1/2	10.176

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

using model chemistry: B3PW91/6-311G**

States and conformations

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