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	hartrees
Energy at 0K	-836.829569
Energy at 298.15K
HF Energy	-836.829569
Nuclear repulsion energy	147.767096

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	3161	3161	5.15	57.29	0.75	0.86
2	A	3143	3143	5.15	83.59	0.74	0.85
3	A	3042	3042	17.23	204.45	0.03	0.06
4	A	2621	2621	4.40	169.18	0.21	0.35
5	A	1437	1437	8.91	4.51	0.71	0.83
6	A	1418	1418	8.78	5.70	0.75	0.86
7	A	1305	1305	2.37	0.51	0.43	0.60
8	A	955	955	6.33	1.92	0.08	0.15
9	A	950	950	2.10	0.26	0.39	0.57
10	A	867	867	3.46	10.80	0.41	0.59
11	A	699	699	2.00	12.74	0.23	0.37
12	A	508	508	0.71	13.50	0.13	0.23
13	A	319	319	13.07	0.97	0.75	0.86
14	A	237	237	0.28	5.36	0.50	0.67
15	A	165	165	0.41	0.01	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-1.656	0.690	-0.004
S2	-0.484	-0.707	0.014
S3	1.364	0.245	-0.088
H4	1.575	0.423	1.245
H5	-1.509	1.308	-0.897
H6	-2.657	0.237	-0.036
H7	-1.561	1.296	0.905

	C1	S2	S3	H4	H5	H6	H7
C1		1.8239	3.0540	3.4741	1.0957	1.0992	1.0961
S2	1.8239		2.0814	2.6521	2.4370	2.3695	2.4427
S3	3.0540	2.0814		1.3620	3.1681	4.0213	3.2632
H4	3.4741	2.6521	1.3620		3.8572	4.4252	3.2727
H5	1.0957	2.4370	3.1681	3.8572		1.7906	1.8023
H6	1.0992	2.3695	4.0213	4.4252	1.7906		1.7910
H7	1.0961	2.4427	3.2632	3.2727	1.8023	1.7910

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.692	S2	C1	H5	110.688
S2	C1	H6	105.618	S2	C1	H7	111.091
S2	S3	H4	98.584	H5	C1	H6	109.334
H5	C1	H7	110.631	H6	C1	H7	109.341

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

using model chemistry: B3PW91/daug-cc-pVDZ

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	0.583
2	S	0.039
3	S	-0.231
4	H	0.180
5	H	-0.223
6	H	-0.192
7	H	-0.156

	x	y	z	Total
	-1.087	1.212	0.785	1.808
CHELPG
AIM
ESP

	x	y	z
x	11.000	0.170	0.172
y	0.170	8.051	0.058
z	0.172	0.058	7.089

<r²>	103.599
(<r²>)^1/2	10.178

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

using model chemistry: B3PW91/daug-cc-pVDZ

States and conformations

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