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	hartrees
Energy at 0K	-836.498845
Energy at 298.15K
HF Energy	-836.498845
Nuclear repulsion energy	139.927983

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	204	202	4.25	6.18	0.39	0.56
2	A	283	281	7.66	1.21	0.20	0.34
3	A	612	608	2.35	13.06	0.15	0.26
4	A	855	850	3.63	11.82	0.08	0.14
5	A	1141	1134	0.53	3.97	0.70	0.82
6	A	1359	1350	1.20	9.69	0.63	0.77
7	A	2596	2580	0.10	160.81	0.06	0.12
8	A	3012	2993	6.08	116.32	0.06	0.12
9	B	234	233	35.75	0.23	0.75	0.86
10	B	674	670	3.05	0.65	0.75	0.86
11	B	714	709	40.04	4.33	0.75	0.86
12	B	952	947	13.35	1.30	0.75	0.86
13	B	1185	1178	27.72	0.24	0.75	0.86
14	B	2595	2579	0.89	54.95	0.75	0.86
15	B	3076	3057	2.13	63.40	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.781
S2	0.000	1.565	-0.181
S3	0.000	-1.565	-0.181
H4	0.892	-0.059	1.429
H5	-0.892	0.059	1.429
H6	1.147	1.307	-0.878
H7	-1.147	-1.307	-0.878

	C1	S2	S3	H4	H5	H6	H7
C1		1.8364	1.8364	1.1043	1.1043	2.4031	2.4031
S2	1.8364		3.1291	2.4540	2.3776	1.3667	3.1699
S3	1.8364	3.1291		2.3776	2.4540	3.1699	1.3667
H4	1.1043	2.4540	2.3776		1.7885	2.6927	3.3221
H5	1.1043	2.3776	2.4540	1.7885		3.3221	2.6927
H6	2.4031	1.3667	3.1699	2.6927	3.3221		3.4781
H7	2.4031	3.1699	1.3667	3.3221	2.6927	3.4781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.117	C1	S3	H7	96.117
S2	C1	S3	116.856	S2	C1	H4	110.653
S2	C1	H5	105.168	S3	C1	H4	105.168
S3	C1	H5	110.653	H4	C1	H5	108.153

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: PBEPBEultrafine/aug-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	-0.195
2	S	0.105
3	S	0.105
4	H	-0.128
5	H	-0.128
6	H	0.120
7	H	0.120

	x	y	z	Total
	0.000	0.000	0.486	0.486
CHELPG
AIM
ESP

	x	y	z
x	7.525	0.423	0.000
y	0.423	11.349	0.000
z	0.000	0.000	8.041

<r²>	118.009
(<r²>)^1/2	10.863

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)