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	hartrees
Energy at 0K	-836.521468
Energy at 298.15K
HF Energy	-836.389478
Nuclear repulsion energy	148.101908

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	3208	3208	6.78	56.77	0.75	0.86
2	A	3192	3192	5.82	84.95	0.74	0.85
3	A	3096	3096	16.42	130.54	0.02	0.04
4	A	2692	2692	15.74	155.55	0.31	0.48
5	A	1517	1517	9.37	14.35	0.74	0.85
6	A	1495	1495	8.00	20.50	0.75	0.86
7	A	1395	1395	5.14	5.38	0.40	0.57
8	A	1007	1007	8.57	5.99	0.60	0.75
9	A	1003	1003	5.72	5.98	0.71	0.83
10	A	905	905	10.43	28.94	0.65	0.79
11	A	713	713	1.28	12.50	0.34	0.51
12	A	509	509	0.73	18.04	0.27	0.43
13	A	321	321	19.94	8.84	0.75	0.86
14	A	241	241	0.20	5.12	0.59	0.74
15	A	176	176	0.60	0.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.652	0.691	-0.005
S2	-0.483	-0.709	0.015
S3	1.361	0.243	-0.088
H4	1.574	0.449	1.225
H5	-1.501	1.308	-0.889
H6	-2.649	0.248	-0.041
H7	-1.561	1.295	0.895

	C1	S2	S3	H4	H5	H6	H7
C1		1.8234	3.0471	3.4610	1.0881	1.0911	1.0887
S2	1.8234		2.0780	2.6523	2.4330	2.3680	2.4394
S3	3.0471	2.0780		1.3458	3.1567	4.0099	3.2570
H4	3.4610	2.6523	1.3458		3.8288	4.4126	3.2633
H5	1.0881	2.4330	3.1567	3.8288		1.7776	1.7852
H6	1.0911	2.3680	4.0099	4.4126	1.7776		1.7768
H7	1.0887	2.4394	3.2570	3.2633	1.7852	1.7768

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.515	S2	C1	H5	110.822
S2	C1	H6	105.930	S2	C1	H7	111.279
S2	S3	H4	99.315	H5	C1	H6	109.314
H5	C1	H7	110.187	H6	C1	H7	109.198

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

using model chemistry: B2PLYP/6-31G**

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	-0.463
2	S	0.027
3	S	-0.091
4	H	0.076
5	H	0.157
6	H	0.149
7	H	0.146

	x	y	z	Total
	-1.065	1.365	0.981	1.990
CHELPG
AIM
ESP

	x	y	z
x	8.702	0.485	0.199
y	0.485	5.525	0.110
z	0.199	0.110	4.876

<r²>	103.413
(<r²>)^1/2	10.169

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

using model chemistry: B2PLYP/6-31G**

States and conformations

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