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	hartrees
Energy at 0K	-836.981749
Energy at 298.15K
HF Energy	-836.981749
Nuclear repulsion energy	149.342320

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	3167	3167	4.06	55.88	0.75	0.86
2	A	3150	3150	4.24	78.97	0.75	0.85
3	A	3061	3061	15.06	198.51	0.03	0.05
4	A	2654	2654	3.75	165.19	0.21	0.35
5	A	1476	1476	9.09	4.14	0.72	0.84
6	A	1455	1455	9.39	5.40	0.75	0.86
7	A	1342	1342	1.78	0.61	0.24	0.39
8	A	977	977	5.55	1.49	0.08	0.16
9	A	972	972	2.79	0.42	0.15	0.26
10	A	886	886	4.57	10.02	0.41	0.58
11	A	713	713	1.80	12.17	0.23	0.37
12	A	523	523	0.61	11.85	0.12	0.21
13	A	329	329	12.72	0.86	0.75	0.86
14	A	241	241	0.20	5.20	0.51	0.67
15	A	166	166	0.39	0.01	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-1.647	0.678	-0.005
S2	-0.473	-0.699	0.015
S3	1.349	0.243	-0.088
H4	1.561	0.436	1.230
H5	-1.501	1.294	-0.888
H6	-2.637	0.222	-0.041
H7	-1.559	1.278	0.898

	C1	S2	S3	H4	H5	H6	H7
C1		1.8101	3.0279	3.4461	1.0866	1.0902	1.0870
S2	1.8101		2.0532	2.6272	2.4177	2.3530	2.4229
S3	3.0279	2.0532		1.3487	3.1403	3.9856	3.2398
H4	3.4461	2.6272	1.3487		3.8206	4.3914	3.2494
H5	1.0866	2.4177	3.1403	3.8206		1.7765	1.7861
H6	1.0902	2.3530	3.9856	4.3914	1.7765		1.7764
H7	1.0870	2.4229	3.2398	3.2494	1.7861	1.7764

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	103.032	S2	C1	H5	110.664
S2	C1	H6	105.756	S2	C1	H7	111.032
S2	S3	H4	99.011	H5	C1	H6	109.390
H5	C1	H7	110.516	H6	C1	H7	109.357

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

using model chemistry: mPW1PW91/daug-cc-pVTZ

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	-0.622
2	S	-0.267
3	S	-0.589
4	H	0.353
5	H	0.431
6	H	0.373
7	H	0.321

	x	y	z	Total
	-1.079	1.194	0.769	1.784
CHELPG
AIM
ESP

	x	y	z
x	10.799	0.178	0.164
y	0.178	7.933	0.054
z	0.164	0.054	6.970

<r²>	101.888
(<r²>)^1/2	10.094

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

using model chemistry: mPW1PW91/daug-cc-pVTZ

States and conformations

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