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	hartrees
Energy at 0K	-836.890088
Energy at 298.15K
HF Energy	-836.890088
Nuclear repulsion energy	147.942231

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	3175	3040	4.82	52.58	0.75	0.86
2	A	3157	3022	5.00	75.82	0.74	0.85
3	A	3055	2925	17.24	184.10	0.02	0.05
4	A	2651	2538	2.70	147.11	0.22	0.36
5	A	1448	1386	9.05	3.94	0.71	0.83
6	A	1431	1370	9.51	4.98	0.75	0.86
7	A	1325	1269	2.48	0.47	0.29	0.45
8	A	967	926	6.27	1.83	0.08	0.15
9	A	962	921	2.26	0.31	0.33	0.50
10	A	879	841	3.04	8.42	0.43	0.60
11	A	713	682	1.68	14.05	0.24	0.39
12	A	514	492	0.66	16.45	0.15	0.26
13	A	301	288	14.63	0.77	0.75	0.86
14	A	244	234	0.25	5.06	0.51	0.68
15	A	167	160	0.47	0.02	0.73	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-1.647	0.694	-0.005
S2	-0.486	-0.709	0.014
S3	1.362	0.243	-0.088
H4	1.563	0.430	1.241
H5	-1.496	1.307	-0.900
H6	-2.652	0.252	-0.031
H7	-1.541	1.302	0.901

	C1	S2	S3	H4	H5	H6	H7
C1		1.8216	3.0431	3.4530	1.0953	1.0985	1.0956
S2	1.8216		2.0815	2.6463	2.4337	2.3701	2.4381
S3	3.0431	2.0815		1.3575	3.1557	4.0140	3.2438
H4	3.4530	2.6463	1.3575		3.8355	4.4060	3.2415
H5	1.0953	2.4337	3.1557	3.8355		1.7902	1.8013
H6	1.0985	2.3701	4.0140	4.4060	1.7902		1.7902
H7	1.0956	2.4381	3.2438	3.2415	1.8013	1.7902

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.258	S2	C1	H5	110.617
S2	C1	H6	105.840	S2	C1	H7	110.927
S2	S3	H4	98.420	H5	C1	H6	109.375
H5	C1	H7	110.605	H6	C1	H7	109.352

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

using model chemistry: wB97X-D/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	0.347
2	S	0.037
3	S	-0.135
4	H	0.134
5	H	-0.119
6	H	-0.134
7	H	-0.130

	x	y	z	Total
	-1.112	1.278	0.828	1.885
CHELPG
AIM
ESP

	x	y	z
x	10.684	0.193	0.139
y	0.193	7.848	0.049
z	0.139	0.049	6.863

<r²>	103.273
(<r²>)^1/2	10.162

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

using model chemistry: wB97X-D/aug-cc-pVDZ

States and conformations

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