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	hartrees
Energy at 0K	-836.952035
Energy at 298.15K
HF Energy	-836.952035
Nuclear repulsion energy	147.626309

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	3148	3032	11.50	63.82	0.75	0.86
2	A	3131	3016	10.58	100.04	0.74	0.85
3	A	3045	2933	24.53	160.77	0.03	0.05
4	A	2578	2483	20.50	172.67	0.30	0.46
5	A	1504	1448	11.45	11.21	0.74	0.85
6	A	1488	1434	9.02	13.11	0.75	0.86
7	A	1378	1328	5.07	2.38	0.64	0.78
8	A	994	957	9.70	3.70	0.62	0.77
9	A	990	954	9.67	3.73	0.67	0.80
10	A	886	854	8.22	24.37	0.57	0.73
11	A	685	659	1.83	12.88	0.33	0.49
12	A	481	463	1.04	15.89	0.31	0.47
13	A	337	324	21.70	9.90	0.75	0.86
14	A	230	221	0.43	4.09	0.62	0.77
15	A	179	173	0.76	0.01	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-1.650	0.699	-0.005
S2	-0.489	-0.712	0.015
S3	1.365	0.243	-0.088
H4	1.583	0.440	1.235
H5	-1.488	1.317	-0.886
H6	-2.649	0.258	-0.049
H7	-1.558	1.296	0.902

	C1	S2	S3	H4	H5	H6	H7
C1		1.8270	3.0501	3.4721	1.0892	1.0926	1.0899
S2	1.8270		2.0882	2.6662	2.4348	2.3684	2.4422
S3	3.0501	2.0882		1.3556	3.1508	4.0138	3.2613
H4	3.4721	2.6662	1.3556		3.8340	4.4260	3.2731
H5	1.0892	2.4348	3.1508	3.8340		1.7808	1.7900
H6	1.0926	2.3684	4.0138	4.4260	1.7808		1.7809
H7	1.0899	2.4422	3.2613	3.2731	1.7900	1.7809

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.141	S2	C1	H5	110.650
S2	C1	H6	105.654	S2	C1	H7	111.169
S2	S3	H4	99.257	H5	C1	H6	109.414
H5	C1	H7	110.457	H6	C1	H7	109.371

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

using model chemistry: TPSSh/6-311G*

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	-0.756
2	S	0.028
3	S	-0.177
4	H	0.163
5	H	0.256
6	H	0.244
7	H	0.243

	x	y	z	Total
	-1.114	1.414	1.039	2.078
CHELPG
AIM
ESP

	x	y	z
x	9.274	0.441	0.104
y	0.441	6.114	0.074
z	0.104	0.074	5.081

<r²>	104.000
(<r²>)^1/2	10.198

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

using model chemistry: TPSSh/6-311G*

States and conformations

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