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	hartrees
Energy at 0K	-836.520469
Energy at 298.15K
HF Energy	-836.520469
Nuclear repulsion energy	146.936007

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	3084	3050	6.77	64.15	0.75	0.86
2	A	3068	3034	6.09	101.78	0.74	0.85
3	A	2979	2945	17.08	199.92	0.02	0.05
4	A	2524	2496	14.85	193.24	0.27	0.43
5	A	1426	1411	12.21	10.91	0.75	0.86
6	A	1404	1389	10.08	16.87	0.75	0.86
7	A	1302	1287	1.49	5.67	0.35	0.51
8	A	943	933	7.36	6.31	0.57	0.73
9	A	938	927	5.92	5.97	0.66	0.80
10	A	839	830	6.09	31.37	0.58	0.73
11	A	666	659	2.92	10.75	0.32	0.48
12	A	481	475	0.95	10.91	0.28	0.44
13	A	323	320	17.57	10.83	0.75	0.86
14	A	229	226	0.30	4.98	0.58	0.74
15	A	169	167	0.79	0.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.668	0.693	-0.005
S2	-0.486	-0.711	0.015
S3	1.373	0.245	-0.089
H4	1.584	0.447	1.248
H5	-1.517	1.316	-0.895
H6	-2.668	0.237	-0.047
H7	-1.583	1.297	0.906

	C1	S2	S3	H4	H5	H6	H7
C1		1.8355	3.0755	3.4936	1.0964	1.1000	1.0969
S2	1.8355		2.0934	2.6728	2.4498	2.3798	2.4556
S3	3.0755	2.0934		1.3683	3.1864	4.0417	3.2922
H4	3.4936	2.6728	1.3683		3.8680	4.4494	3.2966
H5	1.0964	2.4498	3.1864	3.8680		1.7913	1.8022
H6	1.1000	2.3798	4.0417	4.4494	1.7913		1.7916
H7	1.0969	2.4556	3.2922	3.2966	1.8022	1.7916

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.837	S2	C1	H5	110.818
S2	C1	H6	105.575	S2	C1	H7	111.219
S2	S3	H4	98.933	H5	C1	H6	109.297
H5	C1	H7	110.515	H6	C1	H7	109.277

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

using model chemistry: PBEPBE/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	-0.396
2	S	-0.049
3	S	-0.127
4	H	0.113
5	H	0.164
6	H	0.143
7	H	0.152

	x	y	z	Total
	-1.019	1.292	0.941	1.895
CHELPG
AIM
ESP

	x	y	z
x	9.767	0.293	0.185
y	0.293	6.226	0.125
z	0.185	0.125	5.438

<r²>	104.734
(<r²>)^1/2	10.234

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

using model chemistry: PBEPBE/TZVP

States and conformations

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