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	hartrees
Energy at 0K	-836.616130
Energy at 298.15K
HF Energy	-836.616130
Nuclear repulsion energy	148.226801

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	3177	3057	4.30	57.64	0.75	0.86
2	A	3158	3039	4.63	83.56	0.74	0.85
3	A	3055	2939	15.59	202.64	0.03	0.05
4	A	2636	2537	3.92	168.30	0.22	0.35
5	A	1437	1382	9.11	4.38	0.72	0.84
6	A	1417	1364	9.46	5.44	0.75	0.86
7	A	1307	1258	2.06	0.57	0.55	0.71
8	A	958	922	5.94	1.99	0.08	0.14
9	A	953	917	2.32	0.35	0.28	0.44
10	A	870	837	3.41	11.00	0.42	0.59
11	A	711	684	2.03	12.54	0.23	0.38
12	A	517	498	0.68	12.82	0.14	0.25
13	A	317	305	13.57	0.97	0.75	0.86
14	A	240	231	0.25	5.19	0.51	0.68
15	A	167	161	0.46	0.02	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-1.646	0.691	-0.004
S2	-0.483	-0.707	0.014
S3	1.358	0.244	-0.088
H4	1.565	0.426	1.245
H5	-1.494	1.307	-0.897
H6	-2.649	0.243	-0.038
H7	-1.548	1.295	0.905

	C1	S2	S3	H4	H5	H6	H7
C1		1.8183	3.0387	3.4559	1.0955	1.0991	1.0959
S2	1.8183		2.0748	2.6445	2.4309	2.3661	2.4364
S3	3.0387	2.0748		1.3611	3.1497	4.0080	3.2467
H4	3.4559	2.6445	1.3611		3.8369	4.4093	3.2506
H5	1.0955	2.4309	3.1497	3.8369		1.7905	1.8022
H6	1.0991	2.3661	4.0080	4.4093	1.7905		1.7907
H7	1.0959	2.4364	3.2467	3.2506	1.8022	1.7907

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.421	S2	C1	H5	110.616
S2	C1	H6	105.735	S2	C1	H7	111.008
S2	S3	H4	98.512	H5	C1	H6	109.350
H5	C1	H7	110.655	H6	C1	H7	109.342

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

using model chemistry: HSEh1PBE/aug-cc-pVDZ

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	0.291
2	S	0.025
3	S	-0.173
4	H	0.177
5	H	-0.096
6	H	-0.117
7	H	-0.108

	x	y	z	Total
	-1.085	1.231	0.799	1.825
CHELPG
AIM
ESP

	x	y	z
x	10.810	0.162	0.165
y	0.162	7.886	0.062
z	0.165	0.062	6.905

<r²>	103.032
(<r²>)^1/2	10.150

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

using model chemistry: HSEh1PBE/aug-cc-pVDZ

States and conformations

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