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	hartrees
Energy at 0K	-836.932774
Energy at 298.15K
HF Energy	-836.932774
Nuclear repulsion energy	146.820027

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	3098	3054	10.74	64.50	0.75	0.86
2	A	3082	3038	9.49	102.44	0.74	0.85
3	A	2993	2950	22.94	197.00	0.02	0.05
4	A	2553	2516	18.49	184.01	0.28	0.43
5	A	1452	1431	10.56	10.67	0.75	0.86
6	A	1430	1409	8.57	16.48	0.75	0.86
7	A	1323	1304	3.76	4.50	0.33	0.50
8	A	959	945	6.93	6.25	0.58	0.74
9	A	955	941	5.15	5.93	0.67	0.80
10	A	853	841	5.76	28.66	0.59	0.74
11	A	651	642	2.08	12.84	0.32	0.49
12	A	460	454	0.98	12.72	0.28	0.44
13	A	315	310	17.03	10.52	0.75	0.86
14	A	233	229	0.25	5.03	0.58	0.74
15	A	172	169	0.69	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.664	0.701	-0.006
S2	-0.490	-0.716	0.015
S3	1.374	0.245	-0.088
H4	1.571	0.453	1.242
H5	-1.509	1.313	-0.898
H6	-2.665	0.257	-0.035
H7	-1.559	1.307	0.897

	C1	S2	S3	H4	H5	H6	H7
C1		1.8400	3.0728	3.4764	1.0921	1.0957	1.0927
S2	1.8400		2.0991	2.6679	2.4468	2.3834	2.4515
S3	3.0728	2.0991		1.3607	3.1793	4.0394	3.2710
H4	3.4764	2.6679	1.3607		3.8479	4.4290	3.2628
H5	1.0921	2.4468	3.1793	3.8479		1.7873	1.7955
H6	1.0957	2.3834	4.0394	4.4290	1.7873		1.7873
H7	1.0927	2.4515	3.2710	3.2628	1.7955	1.7873

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.340	S2	C1	H5	110.517
S2	C1	H6	105.755	S2	C1	H7	110.840
S2	S3	H4	98.661	H5	C1	H6	109.564
H5	C1	H7	110.534	H6	C1	H7	109.513

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

using model chemistry: B97D3/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	-0.349
2	S	-0.054
3	S	-0.120
4	H	0.104
5	H	0.151
6	H	0.130
7	H	0.138

	x	y	z	Total
	-1.031	1.301	0.920	1.898
CHELPG
AIM
ESP

	x	y	z
x	9.700	0.301	0.167
y	0.301	6.215	0.123
z	0.167	0.123	5.379

<r²>	104.638
(<r²>)^1/2	10.229

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

using model chemistry: B97D3/TZVP

States and conformations

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