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	hartrees
Energy at 0K	-836.890895
Energy at 298.15K
HF Energy	-836.890895
Nuclear repulsion energy	147.948505

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	3172	3172	5.15	52.51	0.75	0.86
2	A	3155	3155	5.07	76.38	0.74	0.85
3	A	3053	3053	18.03	187.08	0.02	0.05
4	A	2653	2653	2.66	148.78	0.21	0.35
5	A	1449	1449	9.03	3.99	0.71	0.83
6	A	1432	1432	9.22	5.19	0.75	0.86
7	A	1325	1325	2.37	0.54	0.17	0.29
8	A	967	967	6.63	1.89	0.08	0.15
9	A	962	962	1.88	0.21	0.48	0.65
10	A	881	881	3.17	7.95	0.42	0.60
11	A	713	713	1.65	13.95	0.24	0.38
12	A	514	514	0.66	17.08	0.14	0.24
13	A	301	301	14.38	0.68	0.75	0.86
14	A	244	244	0.24	5.05	0.51	0.68
15	A	168	168	0.42	0.02	0.73	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-1.647	0.694	-0.005
S2	-0.486	-0.709	0.014
S3	1.362	0.243	-0.088
H4	1.564	0.430	1.241
H5	-1.498	1.307	-0.900
H6	-2.652	0.251	-0.029
H7	-1.541	1.303	0.900

	C1	S2	S3	H4	H5	H6	H7
C1		1.8216	3.0434	3.4540	1.0952	1.0983	1.0955
S2	1.8216		2.0812	2.6465	2.4339	2.3699	2.4383
S3	3.0434	2.0812		1.3573	3.1568	4.0139	3.2435
H4	3.4540	2.6465	1.3573		3.8374	4.4064	3.2425
H5	1.0952	2.4339	3.1568	3.8374		1.7900	1.8007
H6	1.0983	2.3699	4.0139	4.4064	1.7900		1.7900
H7	1.0955	2.4383	3.2435	3.2425	1.8007	1.7900

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.277	S2	C1	H5	110.630
S2	C1	H6	105.834	S2	C1	H7	110.949
S2	S3	H4	98.451	H5	C1	H6	109.380
H5	C1	H7	110.563	H6	C1	H7	109.360

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

using model chemistry: wB97X-D/daug-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	C	0.643
2	S	0.011
3	S	-0.179
4	H	0.149
5	H	-0.234
6	H	-0.219
7	H	-0.171

	x	y	z	Total
	-1.103	1.262	0.818	1.865
CHELPG
AIM
ESP

	x	y	z
x	10.813	0.196	0.144
y	0.196	8.016	0.046
z	0.144	0.046	7.050

<r²>	103.277
(<r²>)^1/2	10.163

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

using model chemistry: wB97X-D/daug-cc-pVDZ

States and conformations

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