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	hartrees
Energy at 0K	-836.515781
Energy at 298.15K
HF Energy	-836.383120
Nuclear repulsion energy	141.096889

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	238	238	5.64	10.49	0.60	0.75
2	A	306	306	18.88	7.49	0.64	0.78
3	A	647	647	3.68	15.19	0.19	0.32
4	A	925	925	4.40	10.20	0.52	0.69
5	A	1238	1238	1.39	21.27	0.68	0.81
6	A	1490	1490	1.43	17.03	0.74	0.85
7	A	2748	2748	2.84	118.09	0.16	0.27
8	A	3133	3133	9.02	91.04	0.11	0.20
9	B	260	260	43.40	1.04	0.75	0.86
10	B	730	730	1.70	1.40	0.75	0.86
11	B	768	768	28.67	10.58	0.75	0.86
12	B	1034	1034	29.49	7.28	0.75	0.86
13	B	1303	1303	28.06	3.04	0.75	0.86
14	B	2748	2748	8.02	91.84	0.75	0.86
15	B	3196	3196	1.35	65.40	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.777
S2	0.000	1.554	-0.179
S3	0.000	-1.554	-0.179
H4	0.878	-0.055	1.419
H5	-0.878	0.055	1.419
H6	1.114	1.297	-0.879
H7	-1.114	-1.297	-0.879

	C1	S2	S3	H4	H5	H6	H7
C1		1.8249	1.8249	1.0887	1.0887	2.3802	2.3802
S2	1.8249		3.1083	2.4319	2.3604	1.3403	3.1398
S3	1.8249	3.1083		2.3604	2.4319	3.1398	1.3403
H4	1.0887	2.4319	2.3604		1.7592	2.6765	3.2846
H5	1.0887	2.3604	2.4319	1.7592		3.2846	2.6765
H6	2.3802	1.3403	3.1398	2.6765	3.2846		3.4189
H7	2.3802	3.1398	1.3403	3.2846	2.6765	3.4189

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.322	C1	S3	H7	96.322
S2	C1	S3	116.783	S2	C1	H4	110.611
S2	C1	H5	105.410	S3	C1	H4	105.410
S3	C1	H5	110.611	H4	C1	H5	107.781

All results from a given calculation for HSCH₂SH (Methanedithiol)

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	-0.474
2	S	-0.013
3	S	-0.013
4	H	0.175
5	H	0.175
6	H	0.074
7	H	0.074

	x	y	z	Total
	0.000	0.000	0.415	0.415
CHELPG
AIM
ESP

	x	y	z
x	5.244	0.127	0.000
y	0.127	7.854	0.000
z	0.000	0.000	5.393

<r²>	116.476
(<r²>)^1/2	10.792

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: B2PLYP/6-31G**

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)