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	hartrees
Energy at 0K	-837.001765
Energy at 298.15K
HF Energy	-837.001765
Nuclear repulsion energy	148.943628

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	3134	3134	6.44	58.74	0.75	0.86
2	A	3117	3117	6.47	83.36	0.75	0.86
3	A	3032	3032	18.06	206.84	0.03	0.06
4	A	2617	2617	6.52	173.13	0.22	0.37
5	A	1488	1488	7.85	4.37	0.71	0.83
6	A	1467	1467	7.75	5.59	0.75	0.86
7	A	1344	1344	3.84	0.59	0.27	0.43
8	A	971	971	4.65	1.39	0.09	0.16
9	A	967	967	2.46	0.49	0.15	0.25
10	A	879	879	5.27	11.24	0.41	0.58
11	A	687	687	1.52	13.60	0.23	0.37
12	A	508	508	0.67	10.83	0.11	0.20
13	A	342	342	11.90	0.90	0.75	0.86
14	A	233	233	0.19	5.55	0.50	0.67
15	A	161	161	0.34	0.01	0.75	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-1.657	0.678	-0.005
S2	-0.470	-0.702	0.015
S3	1.352	0.245	-0.088
H4	1.569	0.440	1.229
H5	-1.509	1.295	-0.888
H6	-2.645	0.215	-0.043
H7	-1.571	1.277	0.900

	C1	S2	S3	H4	H5	H6	H7
C1		1.8204	3.0411	3.4624	1.0877	1.0914	1.0881
S2	1.8204		2.0557	2.6337	2.4252	2.3606	2.4307
S3	3.0411	2.0557		1.3491	3.1507	3.9967	3.2526
H4	3.4624	2.6337	1.3491		3.8327	4.4073	3.2658
H5	1.0877	2.4252	3.1507	3.8327		1.7805	1.7895
H6	1.0914	2.3606	3.9967	4.4073	1.7805		1.7804
H7	1.0881	2.4307	3.2526	3.2658	1.7895	1.7804

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	103.192	S2	C1	H5	110.465
S2	C1	H6	105.579	S2	C1	H7	110.858
S2	S3	H4	99.235	H5	C1	H6	109.594
H5	C1	H7	110.661	H6	C1	H7	109.554

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

using model chemistry: TPSSh/aug-cc-pVQZ

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	-1.251
2	S	0.139
3	S	-0.185
4	H	0.123
5	H	0.387
6	H	0.415
7	H	0.372

	x	y	z	Total
	-1.082	1.181	0.747	1.768
CHELPG
AIM
ESP

	x	y	z
x	11.008	0.166	0.167
y	0.166	8.033	0.055
z	0.167	0.055	7.029

<r²>	102.419
(<r²>)^1/2	10.120

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

using model chemistry: TPSSh/aug-cc-pVQZ

States and conformations

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