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	hartrees
Energy at 0K	-835.277864
Energy at 298.15K
HF Energy	-835.277864
Nuclear repulsion energy	148.535441

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	3295	2994	12.05	61.91	0.75	0.86
2	A	3277	2978	9.88	90.73	0.75	0.86
3	A	3192	2901	28.53	153.36	0.02	0.03
4	A	2826	2568	6.11	163.61	0.31	0.48
5	A	1602	1455	9.63	9.28	0.75	0.86
6	A	1583	1439	8.27	15.06	0.75	0.86
7	A	1484	1349	9.54	0.46	0.37	0.54
8	A	1071	973	7.60	5.65	0.49	0.66
9	A	1063	965	1.61	4.52	0.74	0.85
10	A	969	880	6.08	14.42	0.71	0.83
11	A	756	687	2.00	21.68	0.41	0.58
12	A	552	501	1.03	32.34	0.26	0.42
13	A	321	291	21.44	9.87	0.75	0.86
14	A	258	235	0.16	3.85	0.63	0.77
15	A	191	173	0.64	0.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.648	0.691	-0.005
S2	-0.483	-0.708	0.014
S3	1.358	0.244	-0.087
H4	1.565	0.436	1.219
H5	-1.507	1.290	-0.892
H6	-2.639	0.254	-0.017
H7	-1.535	1.299	0.880

	C1	S2	S3	H4	H5	H6	H7
C1		1.8205	3.0403	3.4475	1.0793	1.0826	1.0798
S2	1.8205		2.0741	2.6363	2.4207	2.3608	2.4251
S3	3.0403	2.0741		1.3360	3.1545	3.9970	3.2272
H4	3.4475	2.6363	1.3360		3.8235	4.3849	3.2348
H5	1.0793	2.4207	3.1545	3.8235		1.7660	1.7721
H6	1.0826	2.3608	3.9970	4.3849	1.7660		1.7651
H7	1.0798	2.4251	3.2272	3.2348	1.7721	1.7651

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.441	S2	C1	H5	110.568
S2	C1	H6	106.006	S2	C1	H7	110.874
S2	S3	H4	98.960	H5	C1	H6	109.549
H5	C1	H7	110.319	H6	C1	H7	109.425

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

using model chemistry: HF/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	C	-0.214
2	S	-0.070
3	S	-0.114
4	H	0.085
5	H	0.114
6	H	0.100
7	H	0.101

	x	y	z	Total
	-1.141	1.422	0.991	2.075
CHELPG
AIM
ESP

	x	y	z
x	8.943	0.345	0.179
y	0.345	5.777	0.116
z	0.179	0.116	5.028

<r²>	103.053
(<r²>)^1/2	10.151

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

using model chemistry: HF/TZVP

States and conformations

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