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	hartrees
Energy at 0K	-836.864710
Energy at 298.15K
HF Energy	-836.864710
Nuclear repulsion energy	138.405032

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	201	201	4.71	7.39	0.39	0.56
2	A	272	272	6.55	1.63	0.16	0.28
3	A	586	586	2.11	17.34	0.14	0.25
4	A	850	850	3.05	12.24	0.08	0.15
5	A	1146	1146	0.65	3.85	0.73	0.85
6	A	1371	1371	0.62	11.26	0.59	0.74
7	A	2561	2561	0.38	166.80	0.07	0.14
8	A	3006	3006	7.46	112.93	0.07	0.13
9	B	234	234	32.31	0.28	0.75	0.86
10	B	658	658	43.16	2.58	0.75	0.86
11	B	679	679	8.78	3.17	0.75	0.86
12	B	957	957	12.87	1.48	0.75	0.86
13	B	1188	1188	32.21	0.22	0.75	0.86
14	B	2560	2560	2.31	54.47	0.75	0.86
15	B	3067	3067	1.89	62.79	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.784
S2	0.000	1.587	-0.183
S3	0.000	-1.587	-0.183
H4	0.893	-0.057	1.427
H5	-0.893	0.057	1.427
H6	1.170	1.357	-0.853
H7	-1.170	-1.357	-0.853

	C1	S2	S3	H4	H5	H6	H7
C1		1.8589	1.8589	1.1018	1.1018	2.4270	2.4270
S2	1.8589		3.1748	2.4684	2.3942	1.3676	3.2382
S3	1.8589	3.1748		2.3942	2.4684	3.2382	1.3676
H4	1.1018	2.4684	2.3942		1.7898	2.6970	3.3382
H5	1.1018	2.3942	2.4684	1.7898		3.3382	2.6970
H6	2.4270	1.3676	3.2382	2.6970	3.3382		3.5829
H7	2.4270	3.2382	1.3676	3.3382	2.6970	3.5829

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.374	C1	S3	H7	96.374
S2	C1	S3	117.284	S2	C1	H4	110.340
S2	C1	H5	105.041	S3	C1	H4	105.041
S3	C1	H5	110.340	H4	C1	H5	108.631

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: BLYP/daug-cc-pVDZ

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	0.157
3	S	0.157
4	H	-0.571
5	H	-0.571
6	H	0.034
7	H	0.034

	x	y	z	Total
	0.000	0.000	0.523	0.523
CHELPG
AIM
ESP

	x	y	z
x	7.913	0.484	0.000
y	0.484	11.875	0.000
z	0.000	0.000	8.405

<r²>	120.837
(<r²>)^1/2	10.993

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: BLYP/daug-cc-pVDZ

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)