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	hartrees
Energy at 0K	-836.872553
Energy at 298.15K
HF Energy	-836.872553
Nuclear repulsion energy	148.937110

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	3149	3149	4.31	56.83	0.75	0.86
2	A	3133	3133	4.50	80.67	0.75	0.85
3	A	3045	3045	15.51	202.29	0.03	0.06
4	A	2630	2630	4.37	168.37	0.21	0.35
5	A	1469	1469	8.99	4.24	0.72	0.84
6	A	1448	1448	9.16	5.47	0.75	0.86
7	A	1334	1334	1.94	0.56	0.30	0.46
8	A	970	970	5.23	1.36	0.08	0.16
9	A	966	966	3.15	0.51	0.14	0.24
10	A	879	879	4.55	10.65	0.40	0.58
11	A	701	701	1.88	12.24	0.23	0.37
12	A	513	513	0.63	11.77	0.12	0.21
13	A	327	327	12.39	0.89	0.75	0.86
14	A	239	239	0.21	5.36	0.50	0.67
15	A	164	164	0.39	0.01	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-1.653	0.679	-0.004
S2	-0.474	-0.701	0.015
S3	1.353	0.244	-0.088
H4	1.568	0.434	1.232
H5	-1.506	1.297	-0.888
H6	-2.643	0.222	-0.042
H7	-1.567	1.279	0.899

	C1	S2	S3	H4	H5	H6	H7
C1		1.8149	3.0383	3.4585	1.0879	1.0914	1.0883
S2	1.8149		2.0592	2.6342	2.4228	2.3582	2.4283
S3	3.0383	2.0592		1.3511	3.1501	3.9966	3.2513
H4	3.4585	2.6342	1.3511		3.8324	4.4048	3.2633
H5	1.0879	2.4228	3.1501	3.8324		1.7784	1.7882
H6	1.0914	2.3582	3.9966	4.4048	1.7784		1.7784
H7	1.0883	2.4283	3.2513	3.2633	1.7882	1.7784

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	103.123	S2	C1	H5	110.653
S2	C1	H6	105.762	S2	C1	H7	111.040
S2	S3	H4	99.030	H5	C1	H6	109.386
H5	C1	H7	110.517	H6	C1	H7	109.357

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

using model chemistry: B3PW91/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	-0.611
2	S	-0.265
3	S	-0.559
4	H	0.331
5	H	0.421
6	H	0.358
7	H	0.325

	x	y	z	Total
	-1.080	1.187	0.761	1.776
CHELPG
AIM
ESP

	x	y	z
x	10.898	0.178	0.167
y	0.178	7.982	0.056
z	0.167	0.056	7.015

<r²>	102.361
(<r²>)^1/2	10.117

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

using model chemistry: B3PW91/daug-cc-pVTZ

States and conformations

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