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	hartrees
Energy at 0K	-836.499585
Energy at 298.15K
HF Energy	-836.499585
Nuclear repulsion energy	139.916240

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	202	202	4.12	6.61	0.38	0.55
2	A	282	282	7.36	1.10	0.15	0.26
3	A	611	611	2.31	13.43	0.14	0.25
4	A	856	856	3.63	12.17	0.08	0.15
5	A	1143	1143	0.54	4.07	0.72	0.84
6	A	1362	1362	1.18	10.17	0.64	0.78
7	A	2597	2597	0.09	165.62	0.06	0.11
8	A	3010	3010	6.48	118.71	0.06	0.12
9	B	236	236	34.88	0.26	0.75	0.86
10	B	674	674	2.95	0.74	0.75	0.86
11	B	713	713	39.83	3.99	0.75	0.86
12	B	953	953	13.02	1.25	0.75	0.86
13	B	1183	1183	27.61	0.36	0.75	0.86
14	B	2597	2597	0.76	53.95	0.75	0.86
15	B	3074	3074	2.09	64.22	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.780
S2	0.000	1.565	-0.181
S3	0.000	-1.565	-0.181
H4	0.892	-0.059	1.428
H5	-0.892	0.059	1.428
H6	1.146	1.307	-0.878
H7	-1.146	-1.307	-0.878

	C1	S2	S3	H4	H5	H6	H7
C1		1.8366	1.8366	1.1040	1.1040	2.4024	2.4024
S2	1.8366		3.1300	2.4538	2.3776	1.3664	3.1697
S3	1.8366	3.1300		2.3776	2.4538	3.1697	1.3664
H4	1.1040	2.4538	2.3776		1.7879	2.6920	3.3212
H5	1.1040	2.3776	2.4538	1.7879		3.3212	2.6920
H6	2.4024	1.3664	3.1697	2.6920	3.3212		3.4767
H7	2.4024	3.1697	1.3664	3.3212	2.6920	3.4767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.081	C1	S3	H7	96.081
S2	C1	S3	116.885	S2	C1	H4	110.638
S2	C1	H5	105.171	S3	C1	H4	105.171
S3	C1	H5	110.638	H4	C1	H5	108.144

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: PBEPBEultrafine/daug-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	0.271
2	S	0.090
3	S	0.090
4	H	-0.372
5	H	-0.372
6	H	0.146
7	H	0.146

	x	y	z	Total
	0.000	0.000	0.488	0.488
CHELPG
AIM
ESP

	x	y	z
x	7.793	0.454	0.000
y	0.454	11.498	0.000
z	0.000	0.000	8.287

<r²>	118.037
(<r²>)^1/2	10.864

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: PBEPBEultrafine/daug-cc-pVDZ

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)