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	hartrees
Energy at 0K	-835.312279
Energy at 298.15K
HF Energy	-835.312279
Nuclear repulsion energy	142.368392

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	241	219	5.58	3.40	0.38	0.56
2	A	309	281	10.19	1.48	0.18	0.31
3	A	687	624	4.01	22.03	0.14	0.25
4	A	980	890	3.58	7.15	0.10	0.19
5	A	1313	1192	0.39	3.05	0.75	0.86
6	A	1577	1433	1.13	9.01	0.58	0.73
7	A	2856	2594	0.05	137.72	0.08	0.15
8	A	3225	2930	9.05	96.09	0.08	0.14
9	B	255	232	33.89	0.10	0.75	0.86
10	B	767	697	0.44	0.40	0.75	0.86
11	B	833	757	20.90	8.96	0.75	0.86
12	B	1101	1000	21.49	0.84	0.75	0.86
13	B	1384	1257	26.26	0.62	0.75	0.86
14	B	2855	2594	0.19	56.83	0.75	0.86
15	B	3280	2980	1.57	53.76	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.774
S2	0.000	1.538	-0.178
S3	0.000	-1.538	-0.178
H4	0.871	-0.049	1.407
H5	-0.871	0.049	1.407
H6	1.101	1.316	-0.885
H7	-1.101	-1.316	-0.885

	C1	S2	S3	H4	H5	H6	H7
C1		1.8086	1.8086	1.0778	1.0778	2.3864	2.3864
S2	1.8086		3.0758	2.4059	2.3427	1.3271	3.1394
S3	1.8086	3.0758		2.3427	2.4059	3.1394	1.3271
H4	1.0778	2.4059	2.3427		1.7442	2.6775	3.2782
H5	1.0778	2.3427	2.4059	1.7442		3.2782	2.6775
H6	2.3864	1.3271	3.1394	2.6775	3.2782		3.4315
H7	2.3864	3.1394	1.3271	3.2782	2.6775	3.4315

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	97.933	C1	S3	H7	97.933
S2	C1	S3	116.496	S2	C1	H4	110.349
S2	C1	H5	105.710	S3	C1	H4	105.710
S3	C1	H5	110.349	H4	C1	H5	108.018

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: HF/aug-cc-pVQZ

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	-0.549
2	S	-0.130
3	S	-0.130
4	H	0.326
5	H	0.326
6	H	0.079
7	H	0.079

	x	y	z	Total
	0.000	0.000	0.506	0.506
CHELPG
AIM
ESP

	x	y	z
x	7.000	0.329	0.000
y	0.329	9.937	0.000
z	0.000	0.000	7.457

<r²>	114.966
(<r²>)^1/2	10.722

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: HF/aug-cc-pVQZ

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)