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	hartrees
Energy at 0K	-836.892093
Energy at 298.15K
HF Energy	-836.892093
Nuclear repulsion energy	149.462422

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	3176	3176	2.64	50.18	0.75	0.86
2	A	3162	3162	2.65	73.38	0.74	0.85
3	A	3074	3074	12.36	186.15	0.02	0.05
4	A	2678	2678	1.61	153.28	0.21	0.35
5	A	1483	1483	7.88	4.05	0.71	0.83
6	A	1465	1465	8.82	5.38	0.75	0.86
7	A	1347	1347	2.53	0.85	0.12	0.21
8	A	981	981	6.58	1.88	0.07	0.13
9	A	974	974	1.66	0.22	0.40	0.57
10	A	906	906	4.49	7.67	0.42	0.59
11	A	722	722	1.45	14.56	0.24	0.39
12	A	529	529	0.56	15.57	0.13	0.23
13	A	248	248	2.25	3.47	0.47	0.64
14	A	209	209	9.51	2.43	0.67	0.81
15	A	173	173	1.16	0.11	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-1.630	0.690	-0.007
S2	-0.477	-0.707	0.015
S3	1.344	0.242	-0.087
H4	1.530	0.455	1.227
H5	-1.473	1.294	-0.896
H6	-2.629	0.258	-0.030
H7	-1.515	1.294	0.889

	C1	S2	S3	H4	H5	H6	H7
C1		1.8123	3.0083	3.4004	1.0861	1.0892	1.0864
S2	1.8123		2.0557	2.6164	2.4145	2.3597	2.4185
S3	3.0083	2.0557		1.3440	3.1132	3.9734	3.1990
H4	3.4004	2.6164	1.3440		3.7716	4.3496	3.1771
H5	1.0861	2.4145	3.1132	3.7716		1.7782	1.7849
H6	1.0892	2.3597	3.9734	4.3496	1.7782		1.7773
H7	1.0864	2.4185	3.1990	3.1771	1.7849	1.7773

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	101.923	S2	C1	H5	110.297
S2	C1	H6	106.141	S2	C1	H7	110.586
S2	S3	H4	98.466	H5	C1	H6	109.664
H5	C1	H7	110.494	H6	C1	H7	109.562

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

using model chemistry: M06-2X/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	-1.360
2	S	-0.004
3	S	-0.424
4	H	0.290
5	H	0.518
6	H	0.474
7	H	0.505

	x	y	z	Total
	-1.052	1.195	0.759	1.764
CHELPG
AIM
ESP

	x	y	z
x	10.754	0.182	0.150
y	0.182	7.953	0.045
z	0.150	0.045	6.944

<r²>	101.550
(<r²>)^1/2	10.077

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

using model chemistry: M06-2X/daug-cc-pVTZ

States and conformations

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