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	hartrees
Energy at 0K	-836.923624
Energy at 298.15K
HF Energy	-836.923624
Nuclear repulsion energy	141.841174

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	212	203	5.95	3.64	0.38	0.56
2	A	291	278	7.32	1.61	0.17	0.29
3	A	646	618	2.72	15.75	0.14	0.24
4	A	910	870	3.73	8.66	0.08	0.15
5	A	1212	1160	0.39	3.30	0.74	0.85
6	A	1460	1396	1.82	8.65	0.61	0.76
7	A	2732	2614	0.00	142.79	0.07	0.13
8	A	3104	2969	5.29	101.92	0.06	0.12
9	B	234	224	33.65	0.19	0.75	0.86
10	B	713	682	1.38	0.46	0.75	0.86
11	B	771	738	24.23	5.32	0.75	0.86
12	B	1013	969	16.04	1.06	0.75	0.86
13	B	1268	1213	22.79	0.07	0.75	0.86
14	B	2732	2613	0.14	51.86	0.75	0.86
15	B	3162	3025	1.38	53.38	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.776
S2	0.000	1.543	-0.179
S3	0.000	-1.543	-0.179
H4	0.878	-0.051	1.414
H5	-0.878	0.051	1.414
H6	1.116	1.292	-0.879
H7	-1.116	-1.292	-0.879

	C1	S2	S3	H4	H5	H6	H7
C1		1.8143	1.8143	1.0866	1.0866	2.3780	2.3780
S2	1.8143		3.0852	2.4186	2.3521	1.3413	3.1259
S3	1.8143	3.0852		2.3521	2.4186	3.1259	1.3413
H4	1.0866	2.4186	2.3521		1.7592	2.6684	3.2825
H5	1.0866	2.3521	2.4186	1.7592		3.2825	2.6684
H6	2.3780	1.3413	3.1259	2.6684	3.2825		3.4149
H7	2.3780	3.1259	1.3413	3.2825	2.6684	3.4149

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.658	C1	S3	H7	96.658
S2	C1	S3	116.477	S2	C1	H4	110.446
S2	C1	H5	105.592	S3	C1	H4	105.592
S3	C1	H5	110.446	H4	C1	H5	108.092

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: wB97X-D/aug-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	-0.401
2	S	-0.254
3	S	-0.254
4	H	0.261
5	H	0.261
6	H	0.194
7	H	0.194

	x	y	z	Total
	0.000	0.000	0.495	0.495
CHELPG
AIM
ESP

	x	y	z
x	7.319	0.366	0.000
y	0.366	10.473	0.000
z	0.000	0.000	7.790

<r²>	115.137
(<r²>)^1/2	10.730

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)