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	hartrees
Energy at 0K	-836.886737
Energy at 298.15K
HF Energy	-836.886737
Nuclear repulsion energy	141.320167

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	242	242	10.70	12.40	0.66	0.80
2	A	299	299	17.33	9.28	0.68	0.81
3	A	647	647	3.04	15.31	0.17	0.29
4	A	921	921	5.48	7.48	0.44	0.62
5	A	1244	1244	2.37	14.85	0.69	0.82
6	A	1476	1476	3.10	13.27	0.73	0.84
7	A	2686	2686	2.04	143.26	0.18	0.30
8	A	3106	3106	10.74	96.21	0.10	0.18
9	B	258	258	45.37	3.00	0.75	0.86
10	B	721	721	3.06	0.54	0.75	0.86
11	B	769	769	34.57	9.62	0.75	0.86
12	B	1035	1035	35.19	5.16	0.75	0.86
13	B	1302	1302	23.84	1.22	0.75	0.86
14	B	2685	2685	6.57	103.84	0.75	0.86
15	B	3165	3165	1.47	67.85	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.771
S2	0.000	1.551	-0.180
S3	0.000	-1.551	-0.180
H4	0.877	-0.053	1.415
H5	-0.877	0.053	1.415
H6	1.142	1.315	-0.851
H7	-1.142	-1.315	-0.851

	C1	S2	S3	H4	H5	H6	H7
C1		1.8189	1.8189	1.0891	1.0891	2.3801	2.3801
S2	1.8189		3.1014	2.4254	2.3570	1.3461	3.1570
S3	1.8189	3.1014		2.3570	2.4254	3.1570	1.3461
H4	1.0891	2.4254	2.3570		1.7565	2.6601	3.2871
H5	1.0891	2.3570	2.4254	1.7565		3.2871	2.6601
H6	2.3801	1.3461	3.1570	2.6601	3.2871		3.4833
H7	2.3801	3.1570	1.3461	3.2871	2.6601	3.4833

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.386	C1	S3	H7	96.386
S2	C1	S3	116.982	S2	C1	H4	110.509
S2	C1	H5	105.529	S3	C1	H4	105.529
S3	C1	H5	110.509	H4	C1	H5	107.498

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: wB97X-D/6-311G*

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	-0.741
2	S	-0.081
3	S	-0.081
4	H	0.285
5	H	0.285
6	H	0.167
7	H	0.167

	x	y	z	Total
	0.000	0.000	0.410	0.410
CHELPG
AIM
ESP

	x	y	z
x	5.501	0.058	0.000
y	0.058	8.529	0.000
z	0.000	0.000	5.502

<r²>	116.429
(<r²>)^1/2	10.790

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: wB97X-D/6-311G*

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)