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	hartrees
Energy at 0K	-836.451687
Energy at 298.15K
HF Energy	-836.451687
Nuclear repulsion energy	147.124397

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	3104	3053	5.78	61.70	0.75	0.86
2	A	3087	3036	5.78	94.48	0.74	0.85
3	A	2996	2946	14.52	152.72	0.03	0.05
4	A	2530	2488	33.40	184.81	0.30	0.47
5	A	1458	1434	11.57	15.65	0.74	0.85
6	A	1438	1414	10.05	22.37	0.75	0.86
7	A	1331	1309	2.45	9.76	0.40	0.57
8	A	963	948	10.11	6.83	0.60	0.75
9	A	959	943	8.55	6.78	0.70	0.82
10	A	864	850	11.07	41.25	0.61	0.76
11	A	676	665	2.45	9.14	0.29	0.45
12	A	485	477	0.76	11.64	0.28	0.44
13	A	331	325	20.46	9.73	0.75	0.86
14	A	229	225	0.31	5.99	0.57	0.73
15	A	167	164	0.73	0.03	0.75	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-1.671	0.688	-0.006
S2	-0.482	-0.708	0.017
S3	1.371	0.244	-0.090
H4	1.598	0.464	1.242
H5	-1.521	1.317	-0.896
H6	-2.671	0.225	-0.052
H7	-1.596	1.295	0.909

	C1	S2	S3	H4	H5	H6	H7
C1		1.8337	3.0745	3.5061	1.1003	1.1036	1.1009
S2	1.8337		2.0860	2.6840	2.4528	2.3810	2.4600
S3	3.0745	2.0860		1.3688	3.1882	4.0422	3.3019
H4	3.5061	2.6840	1.3688		3.8769	4.4679	3.3173
H5	1.1003	2.4528	3.1882	3.8769		1.7965	1.8067
H6	1.1036	2.3810	4.0422	4.4679	1.7965		1.7961
H7	1.1009	2.4600	3.3019	3.3173	1.8067	1.7961

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	103.137	S2	C1	H5	110.962
S2	C1	H6	105.605	S2	C1	H7	111.463
S2	S3	H4	99.872	H5	C1	H6	109.206
H5	C1	H7	110.335	H6	C1	H7	109.129

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

using model chemistry: PBEPBEultrafine/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	-0.630
2	S	0.030
3	S	-0.142
4	H	0.124
5	H	0.213
6	H	0.205
7	H	0.201

	x	y	z	Total
	-1.124	1.384	1.008	2.048
CHELPG
AIM
ESP

	x	y	z
x	9.081	0.503	0.221
y	0.503	5.632	0.126
z	0.221	0.126	4.986

<r²>	104.470
(<r²>)^1/2	10.221

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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