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	hartrees
Energy at 0K	-836.447085
Energy at 298.15K
HF Energy	-836.447085
Nuclear repulsion energy	138.037689

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	232	222	11.86	20.19	0.63	0.77
2	A	291	278	31.02	13.26	0.66	0.79
3	A	619	591	6.08	20.42	0.20	0.33
4	A	880	841	6.40	17.64	0.60	0.75
5	A	1227	1173	1.48	26.45	0.70	0.82
6	A	1492	1426	5.67	19.49	0.75	0.86
7	A	2548	2436	10.14	150.81	0.18	0.30
8	A	3159	3020	4.99	96.77	0.10	0.18
9	B	234	224	65.27	3.54	0.75	0.86
10	B	723	691	20.76	0.14	0.75	0.86
11	B	730	698	27.33	16.20	0.75	0.86
12	B	1005	961	31.99	10.15	0.75	0.86
13	B	1297	1240	19.48	3.43	0.75	0.86
14	B	2548	2436	39.27	120.61	0.75	0.86
15	B	3239	3096	0.09	66.52	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.803
S2	0.000	1.588	-0.185
S3	0.000	-1.588	-0.185
H4	0.886	-0.055	1.435
H5	-0.886	0.055	1.435
H6	1.161	1.344	-0.880
H7	-1.161	-1.344	-0.880

	C1	S2	S3	H4	H5	H6	H7
C1		1.8701	1.8701	1.0893	1.0893	2.4465	2.4465
S2	1.8701		3.1757	2.4710	2.3996	1.3748	3.2285
S3	1.8701	3.1757		2.3996	2.4710	3.2285	1.3748
H4	1.0893	2.4710	2.3996		1.7747	2.7184	3.3477
H5	1.0893	2.3996	2.4710	1.7747		3.3477	2.7184
H6	2.4465	1.3748	3.2285	2.7184	3.3477		3.5509
H7	2.4465	3.2285	1.3748	3.3477	2.7184	3.5509

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.678	C1	S3	H7	96.678
S2	C1	S3	116.219	S2	C1	H4	110.431
S2	C1	H5	105.291	S3	C1	H4	105.291
S3	C1	H5	110.431	H4	C1	H5	109.103

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: PBE1PBE/6-31G

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	-0.785
2	S	0.048
3	S	0.048
4	H	0.256
5	H	0.256
6	H	0.088
7	H	0.088

	x	y	z	Total
	0.000	0.000	0.458	0.458
CHELPG
AIM
ESP

	x	y	z
x	5.264	0.104	0.000
y	0.104	8.049	0.000
z	0.000	0.000	5.172

<r²>	121.142
(<r²>)^1/2	11.006

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: PBE1PBE/6-31G

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)