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	hartrees
Energy at 0K	-836.658762
Energy at 298.15K
HF Energy	-836.478703
Nuclear repulsion energy	148.618303

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	3164	3041	4.49	54.64	0.75	0.86
2	A	3147	3024	4.72	77.81	0.75	0.86
3	A	3059	2940	16.52	196.62	0.03	0.05
4	A	2658	2554	3.34	161.35	0.21	0.35
5	A	1493	1435	8.21	4.03	0.71	0.83
6	A	1472	1415	8.40	5.19	0.75	0.86
7	A	1355	1302	3.04	0.78	0.13	0.23
8	A	984	946	4.67	1.28	0.08	0.14
9	A	981	942	2.66	0.51	0.12	0.21
10	A	886	851	4.61	9.53	0.40	0.57
11	A	700	672	1.30	14.64	0.23	0.38
12	A	509	489	0.64	13.61	0.13	0.22
13	A	320	307	12.13	0.76	0.75	0.86
14	A	239	230	0.15	5.26	0.50	0.67
15	A	170	164	0.32	0.01	0.70	0.82

Atom	x (Å)	y (Å)	z (Å)
C1	-1.648	0.689	-0.005
S2	-0.479	-0.706	0.014
S3	1.355	0.244	-0.087
H4	1.560	0.436	1.229
H5	-1.495	1.299	-0.889
H6	-2.642	0.243	-0.036
H7	-1.547	1.288	0.895

	C1	S2	S3	H4	H5	H6	H7
C1		1.8204	3.0375	3.4467	1.0857	1.0892	1.0860
S2	1.8204		2.0685	2.6342	2.4233	2.3624	2.4280
S3	3.0375	2.0685		1.3463	3.1434	3.9973	3.2372
H4	3.4467	2.6342	1.3463		3.8164	4.3922	3.2390
H5	1.0857	2.4233	3.1434	3.8164		1.7774	1.7849
H6	1.0892	2.3624	3.9973	4.3922	1.7774		1.7770
H7	1.0860	2.4280	3.2372	3.2390	1.7849	1.7770

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.530	S2	C1	H5	110.428
S2	C1	H6	105.814	S2	C1	H7	110.763
S2	S3	H4	98.759	H5	C1	H6	109.615
H5	C1	H7	110.553	H6	C1	H7	109.554

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

using model chemistry: B2PLYP/aug-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	-0.702
2	S	-0.031
3	S	-0.199
4	H	0.137
5	H	0.280
6	H	0.251
7	H	0.265

	x	y	z	Total
	-1.051	1.182	0.752	1.751
CHELPG
AIM
ESP

	x	y	z
x	10.890	0.184	0.151
y	0.184	8.036	0.048
z	0.151	0.048	7.013

<r²>	102.870
(<r²>)^1/2	10.142

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

using model chemistry: B2PLYP/aug-cc-pVTZ

States and conformations

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