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	hartrees
Energy at 0K	-836.954939
Energy at 298.15K
HF Energy	-836.954939
Nuclear repulsion energy	141.562617

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	221	212	4.93	15.65	0.67	0.80
2	A	300	288	14.26	11.86	0.65	0.79
3	A	643	618	2.81	11.22	0.15	0.25
4	A	895	860	3.59	8.49	0.45	0.63
5	A	1187	1141	0.64	14.63	0.67	0.80
6	A	1427	1371	1.30	13.21	0.75	0.86
7	A	2705	2600	0.70	141.97	0.11	0.20
8	A	3107	2986	8.44	114.19	0.07	0.14
9	B	257	247	43.25	3.01	0.75	0.86
10	B	703	676	1.24	1.50	0.75	0.86
11	B	772	742	30.49	6.89	0.75	0.86
12	B	992	954	17.23	4.73	0.75	0.86
13	B	1239	1191	26.66	1.54	0.75	0.86
14	B	2705	2600	1.43	87.14	0.75	0.86
15	B	3173	3050	1.02	74.63	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.775
S2	0.000	1.545	-0.178
S3	0.000	-1.545	-0.178
H4	0.884	-0.058	1.421
H5	-0.884	0.058	1.421
H6	1.114	1.270	-0.894
H7	-1.114	-1.270	-0.894

	C1	S2	S3	H4	H5	H6	H7
C1		1.8154	1.8154	1.0964	1.0964	2.3737	2.3737
S2	1.8154		3.0906	2.4309	2.3556	1.3519	3.1104
S3	1.8154	3.0906		2.3556	2.4309	3.1104	1.3519
H4	1.0964	2.4309	2.3556		1.7717	2.6779	3.2883
H5	1.0964	2.3556	2.4309	1.7717		3.2883	2.6779
H6	2.3737	1.3519	3.1104	2.6779	3.2883		3.3773
H7	2.3737	3.1104	1.3519	3.2883	2.6779	3.3773

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	95.975	C1	S3	H7	95.975
S2	C1	S3	116.683	S2	C1	H4	110.761
S2	C1	H5	105.308	S3	C1	H4	105.308
S3	C1	H5	110.761	H4	C1	H5	107.799

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: B1B95/cc-pVDZ

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	-0.242
2	S	-0.081
3	S	-0.081
4	H	0.107
5	H	0.107
6	H	0.095
7	H	0.095

	x	y	z	Total
	0.000	0.000	0.341	0.341
CHELPG
AIM
ESP

	x	y	z
x	5.306	0.090	0.000
y	0.090	8.075	0.000
z	0.000	0.000	5.474

<r²>	115.027
(<r²>)^1/2	10.725

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)