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	hartrees
Energy at 0K	-837.003049
Energy at 298.15K
HF Energy	-837.003049
Nuclear repulsion energy	142.383434

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	208	199	4.00	8.51	0.65	0.78
2	A	294	281	10.25	6.14	0.58	0.73
3	A	648	620	2.81	12.32	0.12	0.22
4	A	901	862	3.70	5.96	0.24	0.39
5	A	1201	1149	0.46	7.31	0.65	0.79
6	A	1451	1389	1.49	10.43	0.73	0.85
7	A	2715	2599	0.12	131.86	0.09	0.16
8	A	3104	2971	7.04	109.13	0.07	0.12
9	B	243	232	36.85	1.29	0.75	0.86
10	B	706	676	0.93	0.79	0.75	0.86
11	B	772	739	26.24	5.80	0.75	0.86
12	B	1001	958	15.98	2.44	0.75	0.86
13	B	1254	1200	23.22	0.48	0.75	0.86
14	B	2715	2598	0.46	71.34	0.75	0.86
15	B	3161	3026	1.45	61.40	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.775
S2	0.000	1.536	-0.178
S3	0.000	-1.536	-0.178
H4	0.877	-0.054	1.413
H5	-0.877	0.054	1.413
H6	1.102	1.264	-0.890
H7	-1.102	-1.264	-0.890

	C1	S2	S3	H4	H5	H6	H7
C1		1.8076	1.8076	1.0853	1.0853	2.3636	2.3636
S2	1.8076		3.0714	2.4142	2.3438	1.3404	3.0917
S3	1.8076	3.0714		2.3438	2.4142	3.0917	1.3404
H4	1.0853	2.4142	2.3438		1.7564	2.6633	3.2685
H5	1.0853	2.3438	2.4142	1.7564		3.2685	2.6633
H6	2.3636	1.3404	3.0917	2.6633	3.2685		3.3538
H7	2.3636	3.0917	1.3404	3.2685	2.6633	3.3538

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.187	C1	S3	H7	96.187
S2	C1	S3	116.334	S2	C1	H4	110.642
S2	C1	H5	105.500	S3	C1	H4	105.500
S3	C1	H5	110.642	H4	C1	H5	108.039

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: B1B95/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	-0.230
2	S	-0.157
3	S	-0.157
4	H	0.149
5	H	0.149
6	H	0.122
7	H	0.122

	x	y	z	Total
	0.000	0.000	0.451	0.451
CHELPG
AIM
ESP

	x	y	z
x	6.092	0.155	0.000
y	0.155	9.274	0.000
z	0.000	0.000	6.416

<r²>	114.090
(<r²>)^1/2	10.681

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: B1B95/cc-pVTZ

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)