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	hartrees
Energy at 0K	-827.610019
Energy at 298.15K
HF Energy	-827.610019
Nuclear repulsion energy	148.648513

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	3544	3544	0.80	39.12	0.71	0.83
2	A	3529	3529	1.72	24.83	0.74	0.85
3	A	3363	3363	0.65	43.60	0.01	0.02
4	A	3023	3023	28.71	84.70	0.29	0.45
5	A	1701	1701	5.71	13.94	0.73	0.84
6	A	1685	1685	5.37	19.25	0.75	0.86
7	A	1558	1558	7.34	4.14	0.67	0.80
8	A	1085	1085	9.12	5.16	0.60	0.75
9	A	1079	1079	2.28	4.77	0.72	0.84
10	A	1046	1046	14.00	15.39	0.74	0.85
11	A	862	862	0.96	12.32	0.33	0.50
12	A	633	633	0.12	15.06	0.30	0.46
13	A	390	390	11.23	15.55	0.75	0.85
14	A	268	268	0.32	3.87	0.63	0.77
15	A	149	149	0.23	0.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.590	0.717	-0.009
S2	-0.494	-0.730	0.015
S3	1.343	0.242	-0.087
H4	1.467	0.463	1.244
H5	-1.451	1.322	-0.914
H6	-2.625	0.359	0.009
H7	-1.437	1.364	0.864

	C1	S2	S3	H4	H5	H6	H7
C1		1.8152	2.9720	3.3134	1.0968	1.0958	1.0973
S2	1.8152		2.0814	2.6041	2.4476	2.3932	2.4484
S3	2.9720	2.0814		1.3545	3.1081	3.9712	3.1450
H4	3.3134	2.6041	1.3545		3.7298	4.2758	3.0643
H5	1.0968	2.4476	3.1081	3.7298		1.7763	1.7778
H6	1.0958	2.3932	3.9712	4.2758	1.7763		1.7755
H7	1.0973	2.4484	3.1450	3.0643	1.7778	1.7755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	99.181	S2	C1	H5	112.024
S2	C1	H6	108.038	S2	C1	H7	112.057
S2	S3	H4	96.255	H5	C1	H6	108.226
H5	C1	H7	108.249	H6	C1	H7	108.108

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

using model chemistry: M06-2X/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	-0.302
2	S	0.080
3	S	0.019
4	H	-0.026
5	H	0.077
6	H	0.080
7	H	0.072

	x	y	z	Total
	-0.500	0.685	0.704	1.103
CHELPG
AIM
ESP

	x	y	z
x	4.745	0.406	0.319
y	0.406	2.265	0.197
z	0.319	0.197	2.095

<r²>	99.412
(<r²>)^1/2	9.971

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

using model chemistry: M06-2X/STO-3G

States and conformations

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