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	hartrees
Energy at 0K	-836.530712
Energy at 298.15K
HF Energy	-836.530712
Nuclear repulsion energy	141.013320

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	199	199	4.54	9.74	0.62	0.77
2	A	285	285	8.70	5.97	0.52	0.68
3	A	615	615	2.08	9.28	0.15	0.25
4	A	871	871	3.57	6.96	0.16	0.27
5	A	1158	1158	0.70	7.57	0.56	0.72
6	A	1395	1395	1.64	13.05	0.73	0.84
7	A	2612	2612	0.23	138.71	0.08	0.15
8	A	3005	3005	7.21	117.79	0.06	0.12
9	B	242	242	37.63	1.21	0.75	0.86
10	B	681	681	3.43	0.36	0.75	0.86
11	B	717	717	31.86	5.50	0.75	0.86
12	B	968	968	15.02	2.77	0.75	0.86
13	B	1205	1205	23.64	0.99	0.75	0.86
14	B	2612	2612	0.93	69.37	0.75	0.86
15	B	3061	3061	1.83	64.77	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.773
S2	0.000	1.554	-0.178
S3	0.000	-1.554	-0.178
H4	0.885	-0.059	1.418
H5	-0.885	0.059	1.418
H6	1.126	1.293	-0.882
H7	-1.126	-1.293	-0.882

	C1	S2	S3	H4	H5	H6	H7
C1		1.8219	1.8219	1.0967	1.0967	2.3828	2.3828
S2	1.8219		3.1081	2.4358	2.3589	1.3531	3.1417
S3	1.8219	3.1081		2.3589	2.4358	3.1417	1.3531
H4	1.0967	2.4358	2.3589		1.7738	2.6788	3.2946
H5	1.0967	2.3589	2.4358	1.7738		3.2946	2.6788
H6	2.3828	1.3531	3.1417	2.6788	3.2946		3.4297
H7	2.3828	3.1417	1.3531	3.2946	2.6788	3.4297

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.144	C1	S3	H7	96.144
S2	C1	S3	117.080	S2	C1	H4	110.681
S2	C1	H5	105.121	S3	C1	H4	105.121
S3	C1	H5	110.681	H4	C1	H5	107.934

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: PBEPBEultrafine/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	-0.150
2	S	-0.168
3	S	-0.168
4	H	0.137
5	H	0.137
6	H	0.106
7	H	0.106

	x	y	z	Total
	0.000	0.000	0.446	0.446
CHELPG
AIM
ESP

	x	y	z
x	6.374	0.201	0.000
y	0.201	9.925	0.000
z	0.000	0.000	6.713

<r²>	116.302
(<r²>)^1/2	10.784

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: PBEPBEultrafine/Def2TZVPP

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)