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	hartrees
Energy at 0K	-836.940441
Energy at 298.15K
HF Energy	-836.940441
Nuclear repulsion energy	148.521311

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	3030	8.05	61.95	0.75	0.86
2	A	3160	3015	7.44	95.18	0.74	0.85
3	A	3069	2929	21.81	152.29	0.02	0.04
4	A	2612	2493	15.80	166.61	0.30	0.46
5	A	1495	1427	13.19	10.91	0.75	0.85
6	A	1480	1413	11.19	12.82	0.75	0.86
7	A	1384	1320	1.69	2.45	0.67	0.80
8	A	1002	956	11.77	3.38	0.59	0.74
9	A	998	952	10.68	3.34	0.67	0.80
10	A	902	861	7.87	22.54	0.58	0.73
11	A	715	682	2.06	11.46	0.34	0.51
12	A	502	479	0.92	16.33	0.30	0.46
13	A	329	314	23.19	9.54	0.75	0.86
14	A	240	229	0.36	3.77	0.63	0.77
15	A	184	176	0.90	0.01	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-1.638	0.692	-0.005
S2	-0.486	-0.707	0.015
S3	1.356	0.241	-0.088
H4	1.573	0.442	1.232
H5	-1.479	1.314	-0.884
H6	-2.638	0.258	-0.051
H7	-1.552	1.292	0.900

	C1	S2	S3	H4	H5	H6	H7
C1		1.8126	3.0285	3.4500	1.0882	1.0914	1.0889
S2	1.8126		2.0744	2.6537	2.4251	2.3593	2.4326
S3	3.0285	2.0744		1.3532	3.1341	3.9940	3.2464
H4	3.4500	2.6537	1.3532		3.8151	4.4060	3.2561
H5	1.0882	2.4251	3.1341	3.8151		1.7753	1.7852
H6	1.0914	2.3593	3.9940	4.4060	1.7753		1.7755
H7	1.0889	2.4326	3.2464	3.2561	1.7852	1.7755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.156	S2	C1	H5	110.963
S2	C1	H6	105.984	S2	C1	H7	111.494
S2	S3	H4	99.308	H5	C1	H6	109.073
H5	C1	H7	110.161	H6	C1	H7	109.040

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

using model chemistry: mPW1PW91/6-311G*

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	-0.815
2	S	0.044
3	S	-0.183
4	H	0.168
5	H	0.270
6	H	0.259
7	H	0.257

	x	y	z	Total
	-1.095	1.414	1.064	2.081
CHELPG
AIM
ESP

	x	y	z
x	9.067	0.433	0.100
y	0.433	6.035	0.076
z	0.100	0.076	5.052

<r²>	102.957
(<r²>)^1/2	10.147

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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