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	hartrees
Energy at 0K	-836.900241
Energy at 298.15K
HF Energy	-836.900241
Nuclear repulsion energy	139.616170

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	201	201	5.36	11.09	0.61	0.76
2	A	277	277	7.76	6.67	0.49	0.66
3	A	590	590	1.89	11.49	0.14	0.24
4	A	870	870	2.96	7.01	0.17	0.28
5	A	1167	1167	0.87	7.49	0.59	0.74
6	A	1412	1412	0.99	13.86	0.71	0.83
7	A	2585	2585	0.88	143.41	0.10	0.18
8	A	3002	3002	8.84	113.74	0.07	0.13
9	B	241	241	35.05	1.69	0.75	0.86
10	B	662	662	37.65	3.33	0.75	0.86
11	B	689	689	5.21	3.68	0.75	0.86
12	B	975	975	14.87	3.15	0.75	0.86
13	B	1217	1217	27.99	0.60	0.75	0.86
14	B	2584	2584	3.13	70.47	0.75	0.86
15	B	3056	3056	2.01	64.43	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.774
S2	0.000	1.575	-0.180
S3	0.000	-1.575	-0.180
H4	0.884	-0.058	1.415
H5	-0.884	0.058	1.415
H6	1.147	1.344	-0.858
H7	-1.147	-1.344	-0.858

	C1	S2	S3	H4	H5	H6	H7
C1		1.8419	1.8419	1.0934	1.0934	2.4056	2.4056
S2	1.8419		3.1509	2.4480	2.3725	1.3524	3.2094
S3	1.8419	3.1509		2.3725	2.4480	3.2094	1.3524
H4	1.0934	2.4480	2.3725		1.7725	2.6830	3.3086
H5	1.0934	2.3725	2.4480	1.7725		3.3086	2.6830
H6	2.4056	1.3524	3.2094	2.6830	3.3086		3.5346
H7	2.4056	3.2094	1.3524	3.3086	2.6830	3.5346

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.512	C1	S3	H7	96.512
S2	C1	S3	117.589	S2	C1	H4	110.404
S2	C1	H5	104.970	S3	C1	H4	104.970
S3	C1	H5	110.404	H4	C1	H5	108.291

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: BLYP/Def2TZVPP

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	-0.160
2	S	-0.159
3	S	-0.159
4	H	0.138
5	H	0.138
6	H	0.101
7	H	0.101

	x	y	z	Total
	0.000	0.000	0.479	0.479
CHELPG
AIM
ESP

	x	y	z
x	6.442	0.227	0.000
y	0.227	10.149	0.000
z	0.000	0.000	6.704

<r²>	118.901
(<r²>)^1/2	10.904

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: BLYP/Def2TZVPP

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)