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	hartrees
Energy at 0K	-836.875382
Energy at 298.15K
HF Energy	-836.875382
Nuclear repulsion energy	149.588641

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3147	3034	5.58
2	A	3130	3018	5.27
3	A	3042	2933	16.35
4	A	2629	2535	6.48
5	A	1470	1417	8.76
6	A	1449	1397	8.85
7	A	1337	1288	2.11
8	A	971	936	6.17
9	A	965	931	3.86
10	A	888	856	5.00
11	A	703	678	2.25
12	A	519	501	0.64
13	A	341	329	13.42
14	A	241	233	0.19
15	A	164	158	0.49

Atom	x (Å)	y (Å)	z (Å)
C1	-1.652	0.670	-0.005
S2	-0.466	-0.696	0.015
S3	1.346	0.244	-0.088
H4	1.563	0.444	1.228
H5	-1.512	1.291	-0.888
H6	-2.639	0.206	-0.044
H7	-1.575	1.272	0.899

	C1	S2	S3	H4	H5	H6	H7
C1		1.8096	3.0295	3.4512	1.0882	1.0919	1.0887
S2	1.8096		2.0444	2.6251	2.4205	2.3537	2.4258
S3	3.0295	2.0444		1.3486	3.1473	3.9860	3.2498
H4	3.4512	2.6251	1.3486		3.8278	4.3975	3.2620
H5	1.0882	2.4205	3.1473	3.8278		1.7779	1.7879
H6	1.0919	2.3537	3.9860	4.3975	1.7779		1.7777
H7	1.0887	2.4258	3.2498	3.2620	1.7879	1.7777

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	103.474	S2	C1	H5	110.823
S2	C1	H6	105.757	S2	C1	H7	111.197
S2	S3	H4	99.320	H5	C1	H6	109.274
H5	C1	H7	110.429	H6	C1	H7	109.231

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

using model chemistry: B3PW91/cc-pV(T+d)Z

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	-0.241
2	S	-0.063
3	S	-0.119
4	H	0.098
5	H	0.117
6	H	0.101
7	H	0.107

	x	y	z	Total
	-1.055	1.208	0.797	1.791
CHELPG
AIM
ESP

	x	y	z
x	9.944	0.263	0.168
y	0.263	6.655	0.089
z	0.168	0.089	5.788

<r²>	101.622
(<r²>)^1/2	10.081

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

using model chemistry: B3PW91/cc-pV(T+d)Z

States and conformations

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