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	hartrees
Energy at 0K	-835.299803
Energy at 298.15K
HF Energy	-835.299803
Nuclear repulsion energy	142.157616

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	6.68	8.20	0.66	0.79
2	A	309	281	12.10	5.59	0.54	0.70
3	A	686	624	4.25	20.16	0.12	0.22
4	A	978	890	3.72	4.94	0.31	0.47
5	A	1311	1193	0.39	6.36	0.71	0.83
6	A	1579	1437	0.85	10.11	0.70	0.82
7	A	2853	2597	0.39	136.68	0.11	0.19
8	A	3227	2937	11.59	101.39	0.08	0.15
9	B	256	233	36.70	1.28	0.75	0.86
10	B	768	699	0.38	0.68	0.75	0.86
11	B	831	757	22.08	10.97	0.75	0.86
12	B	1099	1000	20.35	1.94	0.75	0.86
13	B	1382	1258	27.56	0.17	0.75	0.86
14	B	2853	2596	0.93	78.01	0.75	0.86
15	B	3283	2988	1.98	60.32	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.776
S2	0.000	1.540	-0.178
S3	0.000	-1.540	-0.178
H4	0.872	-0.049	1.409
H5	-0.872	0.049	1.409
H6	1.101	1.313	-0.888
H7	-1.101	-1.313	-0.888

	C1	S2	S3	H4	H5	H6	H7
C1		1.8119	1.8119	1.0782	1.0782	2.3883	2.3883
S2	1.8119		3.0804	2.4091	2.3459	1.3293	3.1390
S3	1.8119	3.0804		2.3459	2.4091	3.1390	1.3293
H4	1.0782	2.4091	2.3459		1.7458	2.6801	3.2808
H5	1.0782	2.3459	2.4091	1.7458		3.2808	2.6801
H6	2.3883	1.3293	3.1390	2.6801	3.2808		3.4258
H7	2.3883	3.1390	1.3293	3.2808	2.6801	3.4258

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	97.803	C1	S3	H7	97.803
S2	C1	S3	116.435	S2	C1	H4	110.340
S2	C1	H5	105.709	S3	C1	H4	105.709
S3	C1	H5	110.340	H4	C1	H5	108.112

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: HF/cc-pVTZ

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	-0.144
2	S	-0.160
3	S	-0.160
4	H	0.128
5	H	0.128
6	H	0.104
7	H	0.104

	x	y	z	Total
	0.000	0.000	0.479	0.479
CHELPG
AIM
ESP

	x	y	z
x	5.916	0.147	0.000
y	0.147	8.782	0.000
z	0.000	0.000	6.226

<r²>	115.110
(<r²>)^1/2	10.729

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: HF/cc-pVTZ

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)