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	hartrees
Energy at 0K	-827.288296
Energy at 298.15K
HF Energy	-827.288296
Nuclear repulsion energy	148.113339

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	3521	3106	0.98	40.14	0.71	0.83
2	A	3504	3091	2.88	26.44	0.74	0.85
3	A	3333	2940	1.70	47.02	0.01	0.01
4	A	2957	2608	33.51	80.13	0.28	0.44
5	A	1697	1497	6.73	13.71	0.73	0.85
6	A	1680	1482	6.05	18.62	0.75	0.86
7	A	1549	1367	5.75	4.85	0.65	0.79
8	A	1082	954	10.19	4.64	0.60	0.75
9	A	1075	948	1.83	4.73	0.74	0.85
10	A	1020	900	12.02	16.31	0.72	0.84
11	A	849	749	1.25	11.02	0.31	0.48
12	A	623	550	0.13	11.89	0.30	0.47
13	A	277	244	9.73	7.90	0.74	0.85
14	A	257	226	2.43	10.56	0.71	0.83
15	A	156	138	0.36	0.14	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.606	0.711	-0.004
S2	-0.493	-0.727	0.011
S3	1.350	0.247	-0.087
H4	1.511	0.401	1.257
H5	-1.476	1.327	-0.904
H6	-2.638	0.335	0.006
H7	-1.470	1.354	0.877

	C1	S2	S3	H4	H5	H6	H7
C1		1.8182	2.9935	3.3770	1.0989	1.0978	1.0994
S2	1.8182		2.0874	2.6160	2.4544	2.3927	2.4567
S3	2.9935	2.0874		1.3623	3.1338	3.9897	3.1793
H4	3.3770	2.6160	1.3623		3.8014	4.3338	3.1529
H5	1.0989	2.4544	3.1338	3.8014		1.7785	1.7813
H6	1.0978	2.3927	3.9897	4.3338	1.7785		1.7779
H7	1.0994	2.4567	3.1793	3.1529	1.7813	1.7779

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	99.848	S2	C1	H5	112.216
S2	C1	H6	107.706	S2	C1	H7	112.360
S2	S3	H4	96.364	H5	C1	H6	108.122
H5	C1	H7	108.250	H6	C1	H7	108.025

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

using model chemistry: PBE1PBE/STO-3G

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	-0.321
2	S	0.072
3	S	0.006
4	H	-0.013
5	H	0.086
6	H	0.089
7	H	0.081

	x	y	z	Total
	-0.506	0.699	0.760	1.150
CHELPG
AIM
ESP

	x	y	z
x	4.687	0.381	0.323
y	0.381	2.215	0.142
z	0.323	0.142	2.075

<r²>	100.138
(<r²>)^1/2	10.007

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

using model chemistry: PBE1PBE/STO-3G

States and conformations

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