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	hartrees
Energy at 0K	-827.322166
Energy at 298.15K
HF Energy	-827.322166
Nuclear repulsion energy	148.026209

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	3517	3106	0.97	40.49	0.71	0.83
2	A	3500	3091	3.15	26.62	0.74	0.85
3	A	3329	2940	1.85	47.43	0.01	0.01
4	A	2949	2605	34.86	80.47	0.28	0.44
5	A	1696	1498	6.64	13.74	0.73	0.85
6	A	1679	1483	5.93	18.67	0.75	0.86
7	A	1548	1367	5.96	4.89	0.65	0.79
8	A	1080	954	10.12	4.66	0.60	0.75
9	A	1073	948	1.81	4.76	0.74	0.85
10	A	1018	899	11.92	16.41	0.72	0.84
11	A	846	747	1.26	11.14	0.31	0.47
12	A	620	548	0.13	11.85	0.30	0.47
13	A	273	241	8.08	6.21	0.73	0.84
14	A	253	224	3.86	12.34	0.72	0.83
15	A	155	137	0.36	0.15	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.607	0.711	-0.004
S2	-0.494	-0.728	0.011
S3	1.351	0.247	-0.087
H4	1.512	0.402	1.257
H5	-1.476	1.328	-0.905
H6	-2.639	0.336	0.006
H7	-1.471	1.355	0.877

	C1	S2	S3	H4	H5	H6	H7
C1		1.8193	2.9952	3.3782	1.0991	1.0981	1.0997
S2	1.8193		2.0889	2.6176	2.4555	2.3939	2.4578
S3	2.9952	2.0889		1.3629	3.1350	3.9917	3.1809
H4	3.3782	2.6176	1.3629		3.8021	4.3355	3.1536
H5	1.0991	2.4555	3.1350	3.8021		1.7790	1.7817
H6	1.0981	2.3939	3.9917	4.3355	1.7790		1.7784
H7	1.0997	2.4578	3.1809	3.1536	1.7817	1.7784

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	99.835	S2	C1	H5	112.209
S2	C1	H6	107.710	S2	C1	H7	112.350
S2	S3	H4	96.362	H5	C1	H6	108.127
H5	C1	H7	108.252	H6	C1	H7	108.031

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

using model chemistry: HSEh1PBE/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	-0.319
2	S	0.072
3	S	0.007
4	H	-0.013
5	H	0.085
6	H	0.088
7	H	0.080

	x	y	z	Total
	-0.504	0.694	0.753	1.142
CHELPG
AIM
ESP

	x	y	z
x	4.701	0.381	0.323
y	0.381	2.222	0.143
z	0.323	0.143	2.079

<r²>	100.233
(<r²>)^1/2	10.012

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

using model chemistry: HSEh1PBE/STO-3G

States and conformations

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