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	hartrees
Energy at 0K	-832.854521
Energy at 298.15K
HF Energy	-832.854521
Nuclear repulsion energy	148.665128

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	3166	3038	4.68	54.51	0.75	0.86
2	A	3147	3019	4.14	81.96	0.75	0.86
3	A	3060	2936	12.11	128.22	0.03	0.06
4	A	2628	2521	18.66	153.59	0.31	0.47
5	A	1535	1473	14.00	18.09	0.73	0.84
6	A	1522	1460	15.56	25.63	0.75	0.86
7	A	1411	1353	0.04	7.47	0.41	0.58
8	A	1019	978	15.91	6.27	0.59	0.74
9	A	1012	971	7.51	6.85	0.75	0.86
10	A	916	879	9.14	36.31	0.65	0.79
11	A	689	661	1.83	11.83	0.31	0.47
12	A	501	481	0.74	13.10	0.28	0.44
13	A	343	329	21.39	13.11	0.75	0.86
14	A	244	234	0.15	5.75	0.61	0.76
15	A	166	159	0.80	0.05	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-1.652	0.684	-0.006
S2	-0.471	-0.709	0.016
S3	1.349	0.246	-0.089
H4	1.566	0.466	1.230
H5	-1.490	1.311	-0.887
H6	-2.653	0.238	-0.057
H7	-1.571	1.283	0.905

	C1	S2	S3	H4	H5	H6	H7
C1		1.8270	3.0344	3.4538	1.0929	1.0967	1.0934
S2	1.8270		2.0583	2.6457	2.4361	2.3798	2.4435
S3	3.0344	2.0583		1.3537	3.1357	4.0022	3.2547
H4	3.4538	2.6457	1.3537		3.8119	4.4162	3.2579
H5	1.0929	2.4361	3.1357	3.8119		1.7860	1.7940
H6	1.0967	2.3798	4.0022	4.4162	1.7860		1.7856
H7	1.0934	2.4435	3.2547	3.2579	1.7940	1.7856

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.542	S2	C1	H5	110.556
S2	C1	H6	106.272	S2	C1	H7	111.086
S2	S3	H4	99.613	H5	C1	H6	109.304
H5	C1	H7	110.286	H6	C1	H7	109.236

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

using model chemistry: B3PW91/3-21G*

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	-0.802
2	S	0.062
3	S	-0.165
4	H	0.151
5	H	0.258
6	H	0.250
7	H	0.245

	x	y	z	Total
	-1.119	1.397	1.026	2.063
CHELPG
AIM
ESP

	x	y	z
x	8.367	0.532	0.243
y	0.532	5.133	0.152
z	0.243	0.152	4.589

<r²>	102.639
(<r²>)^1/2	10.131

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

using model chemistry: B3PW91/3-21G*

States and conformations

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