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	hartrees
Energy at 0K	-836.698272
Energy at 298.15K
HF Energy	-836.698272
Nuclear repulsion energy	137.537763

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	229	219	11.88	20.99	0.63	0.77
2	A	287	275	29.92	13.38	0.65	0.79
3	A	608	582	5.83	20.45	0.19	0.32
4	A	874	837	5.82	17.88	0.60	0.75
5	A	1221	1169	1.61	26.45	0.70	0.82
6	A	1488	1425	4.92	19.68	0.75	0.86
7	A	2528	2422	11.65	152.43	0.19	0.31
8	A	3146	3013	6.15	97.62	0.10	0.18
9	B	234	225	62.71	3.85	0.75	0.86
10	B	707	677	51.62	7.20	0.75	0.86
11	B	721	691	1.30	8.92	0.75	0.86
12	B	1000	957	31.16	10.51	0.75	0.86
13	B	1291	1236	21.65	3.45	0.75	0.86
14	B	2529	2422	45.12	118.98	0.75	0.86
15	B	3226	3090	0.19	67.20	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.803
S2	0.000	1.595	-0.186
S3	0.000	-1.595	-0.186
H4	0.887	-0.055	1.434
H5	-0.887	0.055	1.434
H6	1.170	1.358	-0.871
H7	-1.170	-1.358	-0.871

	C1	S2	S3	H4	H5	H6	H7
C1		1.8773	1.8773	1.0894	1.0894	2.4529	2.4529
S2	1.8773		3.1909	2.4766	2.4050	1.3764	3.2497
S3	1.8773	3.1909		2.4050	2.4766	3.2497	1.3764
H4	1.0894	2.4766	2.4050		1.7767	2.7185	3.3528
H5	1.0894	2.4050	2.4766	1.7767		3.3528	2.7185
H6	2.4529	1.3764	3.2497	2.7185	3.3528		3.5845
H7	2.4529	3.2497	1.3764	3.3528	2.7185	3.5845

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.646	C1	S3	H7	96.646
S2	C1	S3	116.401	S2	C1	H4	110.350
S2	C1	H5	105.209	S3	C1	H4	105.209
S3	C1	H5	110.350	H4	C1	H5	109.253

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: B3PW91/6-31G

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	-0.759
2	S	0.047
3	S	0.047
4	H	0.250
5	H	0.250
6	H	0.083
7	H	0.083

	x	y	z	Total
	0.000	0.000	0.486	0.486
CHELPG
AIM
ESP

	x	y	z
x	5.306	0.114	0.000
y	0.114	8.181	0.000
z	0.000	0.000	5.167

<r²>	121.947
(<r²>)^1/2	11.043

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: B3PW91/6-31G

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)