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	hartrees
Energy at 0K	-827.633901
Energy at 298.15K
HF Energy	-827.633901
Nuclear repulsion energy	147.926865

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	3516	3091	0.95	40.60	0.71	0.83
2	A	3500	3076	3.11	26.73	0.74	0.85
3	A	3329	2926	1.77	47.51	0.01	0.01
4	A	2951	2593	34.15	80.53	0.29	0.44
5	A	1697	1491	6.55	13.83	0.73	0.85
6	A	1681	1477	5.83	18.79	0.75	0.86
7	A	1550	1362	6.20	4.80	0.65	0.79
8	A	1081	950	10.18	4.64	0.60	0.75
9	A	1073	943	1.65	4.77	0.74	0.85
10	A	1019	895	12.00	16.34	0.72	0.84
11	A	845	743	1.22	11.29	0.31	0.48
12	A	620	545	0.13	12.03	0.30	0.47
13	A	274	241	8.85	7.14	0.73	0.85
14	A	256	225	2.99	11.47	0.71	0.83
15	A	156	137	0.36	0.15	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.610	0.711	-0.004
S2	-0.494	-0.727	0.011
S3	1.352	0.248	-0.087
H4	1.516	0.397	1.257
H5	-1.480	1.328	-0.904
H6	-2.640	0.333	0.006
H7	-1.475	1.354	0.878

	C1	S2	S3	H4	H5	H6	H7
C1		1.8204	2.9992	3.3848	1.0989	1.0979	1.0995
S2	1.8204		2.0903	2.6186	2.4566	2.3943	2.4590
S3	2.9992	2.0903		1.3625	3.1398	3.9949	3.1855
H4	3.3848	2.6186	1.3625		3.8096	4.3410	3.1627
H5	1.0989	2.4566	3.1398	3.8096		1.7786	1.7815
H6	1.0979	2.3943	3.9949	4.3410	1.7786		1.7780
H7	1.0995	2.4590	3.1855	3.1627	1.7815	1.7780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	99.927	S2	C1	H5	112.222
S2	C1	H6	107.672	S2	C1	H7	112.373
S2	S3	H4	96.362	H5	C1	H6	108.119
H5	C1	H7	108.266	H6	C1	H7	108.025

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

using model chemistry: mPW1PW91/STO-3G

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	-0.318
2	S	0.073
3	S	0.008
4	H	-0.014
5	H	0.085
6	H	0.088
7	H	0.080

	x	y	z	Total
	-0.501	0.688	0.751	1.135
CHELPG
AIM
ESP

	x	y	z
x	4.725	0.379	0.326
y	0.379	2.226	0.139
z	0.326	0.139	2.083

<r²>	100.388
(<r²>)^1/2	10.019

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

using model chemistry: mPW1PW91/STO-3G

States and conformations

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