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	hartrees
Energy at 0K	-836.583643
Energy at 298.15K
HF Energy	-836.435827
Nuclear repulsion energy	147.168658

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	3171	3171	5.54	55.93	0.75	0.86
2	A	3153	3153	5.63	82.02	0.74	0.85
3	A	3055	3055	18.65	200.03	0.03	0.05
4	A	2647	2647	3.37	164.59	0.21	0.34
5	A	1456	1456	8.02	4.46	0.71	0.83
6	A	1438	1438	7.98	5.64	0.75	0.86
7	A	1323	1323	3.80	0.66	0.16	0.27
8	A	967	967	5.71	1.77	0.08	0.15
9	A	963	963	1.72	0.22	0.31	0.47
10	A	870	870	3.45	9.42	0.41	0.58
11	A	694	694	1.37	15.36	0.23	0.38
12	A	498	498	0.72	16.23	0.14	0.24
13	A	310	310	12.68	0.87	0.74	0.85
14	A	237	237	0.22	5.30	0.50	0.67
15	A	168	168	0.33	0.01	0.69	0.82

Atom	x (Å)	y (Å)	z (Å)
C1	-1.652	0.703	-0.004
S2	-0.492	-0.715	0.013
S3	1.369	0.245	-0.088
H4	1.570	0.422	1.244
H5	-1.490	1.318	-0.896
H6	-2.659	0.265	-0.036
H7	-1.543	1.306	0.904

	C1	S2	S3	H4	H5	H6	H7
C1		1.8321	3.0565	3.4662	1.0951	1.0986	1.0955
S2	1.8321		2.0965	2.6565	2.4406	2.3789	2.4460
S3	3.0565	2.0965		1.3583	3.1593	4.0283	3.2543
H4	3.4662	2.6565	1.3583		3.8402	4.4209	3.2538
H5	1.0951	2.4406	3.1593	3.8402		1.7922	1.8009
H6	1.0986	2.3789	4.0283	4.4209	1.7922		1.7921
H7	1.0955	2.4460	3.2543	3.2538	1.8009	1.7921

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	101.948	S2	C1	H5	110.430
S2	C1	H6	105.792	S2	C1	H7	110.811
S2	S3	H4	98.246	H5	C1	H6	109.564
H5	C1	H7	110.597	H6	C1	H7	109.529

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

using model chemistry: B2PLYP/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	0.821
2	S	0.022
3	S	-0.157
4	H	0.113
5	H	-0.290
6	H	-0.281
7	H	-0.228

	x	y	z	Total
	-1.049	1.201	0.774	1.772
CHELPG
AIM
ESP

	x	y	z
x	11.062	0.180	0.159
y	0.180	8.167	0.053
z	0.159	0.053	7.148

<r²>	104.456
(<r²>)^1/2	10.220

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

using model chemistry: B2PLYP/daug-cc-pVDZ

States and conformations

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