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	hartrees
Energy at 0K	-827.177945
Energy at 298.15K
HF Energy	-827.140479
Nuclear repulsion energy	140.224098

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	226	226	8.36	20.88	0.73	0.84
2	A	304	304	7.96	5.91	0.63	0.77
3	A	754	754	1.13	9.89	0.12	0.22
4	A	1047	1047	0.12	9.75	0.55	0.71
5	A	1368	1368	0.75	21.03	0.75	0.86
6	A	1679	1679	0.05	15.46	0.75	0.86
7	A	3021	3021	6.33	83.71	0.17	0.29
8	A	3350	3350	6.33	38.76	0.14	0.25
9	B	258	258	17.79	5.90	0.75	0.86
10	B	798	798	0.21	1.02	0.75	0.86
11	B	925	925	14.31	9.57	0.75	0.86
12	B	1176	1176	25.01	4.43	0.75	0.86
13	B	1434	1434	24.44	3.33	0.75	0.86
14	B	3021	3021	42.02	39.08	0.75	0.86
15	B	3462	3462	2.12	32.33	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.768
S2	0.000	1.564	-0.185
S3	0.000	-1.564	-0.185
H4	0.884	-0.045	1.428
H5	-0.884	0.045	1.428
H6	1.201	1.333	-0.769
H7	-1.201	-1.333	-0.769

	C1	S2	S3	H4	H5	H6	H7
C1		1.8317	1.8317	1.1039	1.1039	2.3627	2.3627
S2	1.8317		3.1280	2.4438	2.3856	1.3549	3.1901
S3	1.8317	3.1280		2.3856	2.4438	3.1901	1.3549
H4	1.1039	2.4438	2.3856		1.7702	2.6127	3.2912
H5	1.1039	2.3856	2.4438	1.7702		3.2912	2.6127
H6	2.3627	1.3549	3.1901	2.6127	3.2912		3.5883
H7	2.3627	3.1901	1.3549	3.2912	2.6127	3.5883

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	94.523	C1	S3	H7	94.523
S2	C1	S3	117.268	S2	C1	H4	110.230
S2	C1	H5	106.038	S3	C1	H4	106.038
S3	C1	H5	110.230	H4	C1	H5	106.609

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: B2PLYP/STO-3G

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	-0.288
2	S	0.100
3	S	0.100
4	H	0.072
5	H	0.072
6	H	-0.029
7	H	-0.029

	x	y	z	Total
	0.000	0.000	0.154	0.154
CHELPG
AIM
ESP

	x	y	z
x	2.698	0.135	0.000
y	0.135	3.670	0.000
z	0.000	0.000	2.208

<r²>	114.969
(<r²>)^1/2	10.722

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: B2PLYP/STO-3G

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)