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	hartrees
Energy at 0K	-27.587683
Energy at 298.15K
HF Energy	-27.587683
Nuclear repulsion energy	38.155179

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	256	231	14.47	33.80	0.68	0.81
2	A	299	270	38.96	23.66	0.69	0.82
3	A	654	590	10.34	46.79	0.13	0.22
4	A	940	848	4.18	18.93	0.68	0.81
5	A	1308	1179	1.08	30.34	0.75	0.86
6	A	1582	1426	0.78	23.96	0.69	0.82
7	A	2714	2447	12.60	220.11	0.18	0.31
8	A	3312	2986	31.29	133.14	0.08	0.15
9	B	243	219	62.50	11.24	0.75	0.86
10	B	774	698	1.32	4.13	0.75	0.86
11	B	787	709	52.51	31.27	0.75	0.86
12	B	1088	981	46.38	6.93	0.75	0.86
13	B	1392	1255	39.53	0.14	0.75	0.86
14	B	2716	2448	52.04	164.21	0.75	0.86
15	B	3403	3068	5.75	79.47	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.804
S2	0.000	1.590	-0.186
S3	0.000	-1.590	-0.186
H4	0.881	-0.050	1.429
H5	-0.881	0.050	1.429
H6	1.159	1.399	-0.871
H7	-1.159	-1.399	-0.871

	C1	S2	S3	H4	H5	H6	H7
C1		1.8732	1.8732	1.0814	1.0814	2.4711	2.4711
S2	1.8732		3.1807	2.4646	2.3988	1.3601	3.2784
S3	1.8732	3.1807		2.3988	2.4646	3.2784	1.3601
H4	1.0814	2.4646	2.3988		1.7656	2.7324	3.3571
H5	1.0814	2.3988	2.4646	1.7656		3.3571	2.7324
H6	2.4711	1.3601	3.2784	2.7324	3.3571		3.6331
H7	2.4711	3.2784	1.3601	3.3571	2.7324	3.6331

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	98.438	C1	S3	H7	98.438
S2	C1	S3	116.207	S2	C1	H4	110.161
S2	C1	H5	105.406	S3	C1	H4	105.406
S3	C1	H5	110.161	H4	C1	H5	109.447

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: HF/CEP-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	-0.539
2	S	0.040
3	S	0.040
4	H	0.198
5	H	0.198
6	H	0.031
7	H	0.031

	x	y	z	Total
	0.000	0.000	0.469	0.469
CHELPG
AIM
ESP

	x	y	z
x	4.634	-0.016	0.000
y	-0.016	7.965	0.000
z	0.000	0.000	4.676

<r²>	68.536
(<r²>)^1/2	8.279

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: HF/CEP-31G

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)