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	hartrees
Energy at 0K	-836.951027
Energy at 298.15K
HF Energy	-836.951027
Nuclear repulsion energy	148.376042

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	3030	6.13	60.07	0.75	0.86
2	A	3161	3016	5.18	92.90	0.74	0.85
3	A	3068	2927	17.21	174.66	0.02	0.03
4	A	2649	2527	8.64	170.53	0.28	0.44
5	A	1480	1412	12.08	9.77	0.75	0.86
6	A	1459	1392	10.14	15.86	0.75	0.86
7	A	1359	1297	1.77	3.54	0.36	0.53
8	A	984	939	8.20	5.98	0.55	0.71
9	A	978	933	5.03	5.23	0.69	0.82
10	A	883	842	5.76	23.54	0.62	0.76
11	A	710	677	2.02	12.18	0.35	0.52
12	A	514	490	0.83	14.59	0.27	0.42
13	A	325	310	19.38	10.06	0.75	0.86
14	A	239	228	0.27	4.18	0.60	0.75
15	A	175	167	0.83	0.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.649	0.688	-0.005
S2	-0.482	-0.706	0.015
S3	1.358	0.243	-0.088
H4	1.565	0.440	1.235
H5	-1.500	1.303	-0.890
H6	-2.644	0.243	-0.039
H7	-1.556	1.292	0.895

	C1	S2	S3	H4	H5	H6	H7
C1		1.8187	3.0413	3.4539	1.0876	1.0908	1.0880
S2	1.8187		2.0732	2.6441	2.4276	2.3625	2.4336
S3	3.0413	2.0732		1.3530	3.1526	4.0031	3.2500
H4	3.4539	2.6441	1.3530		3.8282	4.4023	3.2534
H5	1.0876	2.4276	3.1526	3.8282		1.7766	1.7861
H6	1.0908	2.3625	4.0031	4.4023	1.7766		1.7765
H7	1.0880	2.4336	3.2500	3.2534	1.7861	1.7765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.591	S2	C1	H5	110.769
S2	C1	H6	105.851	S2	C1	H7	111.198
S2	S3	H4	98.845	H5	C1	H6	109.290
H5	C1	H7	110.369	H6	C1	H7	109.242

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

using model chemistry: mPW1PW91/TZVP

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	-0.371
2	S	-0.056
3	S	-0.130
4	H	0.112
5	H	0.159
6	H	0.139
7	H	0.146

	x	y	z	Total
	-1.056	1.342	0.973	1.966
CHELPG
AIM
ESP

	x	y	z
x	9.258	0.307	0.168
y	0.307	5.987	0.116
z	0.168	0.116	5.233

<r²>	102.901
(<r²>)^1/2	10.144

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

using model chemistry: mPW1PW91/TZVP

States and conformations

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