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	hartrees
Energy at 0K	-836.376062
Energy at 298.15K
HF Energy	-836.305685
Nuclear repulsion energy	140.105353

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	3227	3227	6.55	53.08	0.75	0.86
2	A	3206	3206	4.11	87.12	0.75	0.85
3	A	3101	3101	13.13	135.07	0.03	0.06
4	A	2486	2486	41.90	184.21	0.35	0.52
5	A	1537	1537	13.14	16.56	0.69	0.81
6	A	1518	1518	12.91	24.65	0.75	0.86
7	A	1410	1410	5.03	3.01	0.39	0.56
8	A	1011	1011	7.02	9.45	0.71	0.83
9	A	1010	1010	8.55	8.05	0.69	0.82
10	A	801	801	3.77	29.90	0.71	0.83
11	A	650	650	1.26	20.20	0.36	0.53
12	A	423	423	0.71	30.73	0.28	0.43
13	A	247	247	28.74	22.11	0.75	0.85
14	A	208	208	0.71	7.27	0.63	0.77
15	A	149	149	0.96	0.18	0.73	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	-1.699	0.772	-0.001
S2	-0.568	-0.748	0.010
S3	1.461	0.242	-0.088
H4	1.670	0.366	1.271
H5	-1.492	1.377	-0.882
H6	-2.715	0.374	-0.047
H7	-1.563	1.351	0.912

	C1	S2	S3	H4	H5	H6	H7
C1		1.8952	3.2058	3.6248	1.0887	1.0923	1.0891
S2	1.8952		2.2593	2.7999	2.4835	2.4235	2.4917
S3	3.2058	2.2593		1.3809	3.2623	4.1786	3.3726
H4	3.6248	2.7999	1.3809		3.9576	4.5794	3.3992
H5	1.0887	2.4835	3.2623	3.9576		1.7891	1.7950
H6	1.0923	2.4235	4.1786	4.5794	1.7891		1.7892
H7	1.0891	2.4917	3.3726	3.3992	1.7950	1.7892

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	100.637	S2	C1	H5	109.699
S2	C1	H6	105.245	S2	C1	H7	110.279
S2	S3	H4	97.625	H5	C1	H6	110.234
H5	C1	H7	111.019	H6	C1	H7	110.211

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	-0.615
2	S	0.069
3	S	-0.092
4	H	0.068
5	H	0.198
6	H	0.188
7	H	0.184

	x	y	z	Total
	-1.315	1.528	1.249	2.372
CHELPG
AIM
ESP

	x	y	z
x	9.859	0.838	0.246
y	0.838	5.555	0.086
z	0.246	0.086	4.733

<r²>	113.533
(<r²>)^1/2	10.655

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)