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	hartrees
Energy at 0K	-836.968592
Energy at 298.15K
HF Energy	-836.968592
Nuclear repulsion energy	141.195071

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	212	212	5.38	9.22	0.63	0.77
2	A	289	289	8.85	5.83	0.51	0.68
3	A	625	625	2.33	11.58	0.14	0.24
4	A	903	903	3.41	6.04	0.18	0.31
5	A	1205	1205	0.66	7.00	0.59	0.74
6	A	1452	1452	1.39	12.87	0.71	0.83
7	A	2676	2676	0.37	137.19	0.09	0.17
8	A	3076	3076	7.87	110.53	0.07	0.12
9	B	244	244	35.66	1.31	0.75	0.86
10	B	706	706	4.57	0.03	0.75	0.86
11	B	732	732	26.45	7.62	0.75	0.86
12	B	1008	1008	16.73	2.57	0.75	0.86
13	B	1259	1259	24.78	0.32	0.75	0.86
14	B	2675	2675	1.28	70.13	0.75	0.86
15	B	3129	3129	1.68	62.41	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.772
S2	0.000	1.554	-0.178
S3	0.000	-1.554	-0.178
H4	0.878	-0.056	1.411
H5	-0.878	0.056	1.411
H6	1.123	1.313	-0.874
H7	-1.123	-1.313	-0.874

	C1	S2	S3	H4	H5	H6	H7
C1		1.8214	1.8214	1.0874	1.0874	2.3854	2.3854
S2	1.8214		3.1080	2.4264	2.3542	1.3423	3.1561
S3	1.8214	3.1080		2.3542	2.4264	3.1561	1.3423
H4	1.0874	2.4264	2.3542		1.7592	2.6742	3.2866
H5	1.0874	2.3542	2.4264	1.7592		3.2866	2.6742
H6	2.3854	1.3423	3.1561	2.6742	3.2866		3.4542
H7	2.3854	3.1561	1.3423	3.2866	2.6742	3.4542

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.704	C1	S3	H7	96.704
S2	C1	S3	117.120	S2	C1	H4	110.502
S2	C1	H5	105.255	S3	C1	H4	105.255
S3	C1	H5	110.502	H4	C1	H5	107.976

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: B3LYPultrafine/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	-0.163
2	S	-0.155
3	S	-0.155
4	H	0.137
5	H	0.137
6	H	0.100
7	H	0.100

	x	y	z	Total
	0.000	0.000	0.463	0.463
CHELPG
AIM
ESP

	x	y	z
x	6.250	0.184	0.000
y	0.184	9.614	0.000
z	0.000	0.000	6.567

<r²>	116.362
(<r²>)^1/2	10.787

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: B3LYPultrafine/Def2TZVPP

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)