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	hartrees
Energy at 0K	-836.850579
Energy at 298.15K
HF Energy	-836.850579
Nuclear repulsion energy	141.499337

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	230	217	6.65	12.38	0.65	0.78
2	A	301	285	15.41	9.05	0.59	0.74
3	A	655	620	3.57	12.28	0.14	0.24
4	A	929	879	5.88	5.51	0.32	0.49
5	A	1217	1151	0.63	14.22	0.61	0.75
6	A	1459	1380	1.29	16.06	0.72	0.84
7	A	2726	2579	0.07	142.47	0.11	0.20
8	A	3123	2955	6.05	106.73	0.08	0.14
9	B	256	242	46.92	2.27	0.75	0.86
10	B	731	691	1.81	0.61	0.75	0.86
11	B	775	734	27.35	11.76	0.75	0.86
12	B	1025	970	23.64	4.34	0.75	0.86
13	B	1280	1211	25.93	1.38	0.75	0.86
14	B	2725	2579	0.87	87.98	0.75	0.86
15	B	3182	3011	0.47	61.94	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.782
S2	0.000	1.546	-0.180
S3	0.000	-1.546	-0.180
H4	0.879	-0.052	1.419
H5	-0.879	0.052	1.419
H6	1.117	1.277	-0.878
H7	-1.117	-1.277	-0.878

	C1	S2	S3	H4	H5	H6	H7
C1		1.8209	1.8209	1.0869	1.0869	2.3733	2.3733
S2	1.8209		3.0920	2.4259	2.3585	1.3443	3.1150
S3	1.8209	3.0920		2.3585	2.4259	3.1150	1.3443
H4	1.0869	2.4259	2.3585		1.7606	2.6643	3.2803
H5	1.0869	2.3585	2.4259	1.7606		3.2803	2.6643
H6	2.3733	1.3443	3.1150	2.6643	3.2803		3.3936
H7	2.3733	3.1150	1.3443	3.2803	2.6643	3.3936

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	95.975	C1	S3	H7	95.975
S2	C1	S3	116.214	S2	C1	H4	110.525
S2	C1	H5	105.615	S3	C1	H4	105.615
S3	C1	H5	110.525	H4	C1	H5	108.176

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: M06-2X/TZVP

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	-0.410
2	S	-0.080
3	S	-0.080
4	H	0.186
5	H	0.186
6	H	0.099
7	H	0.099

	x	y	z	Total
	0.000	0.000	0.397	0.397
CHELPG
AIM
ESP

	x	y	z
x	5.637	0.105	0.000
y	0.105	8.693	0.000
z	0.000	0.000	5.917

<r²>	115.671
(<r²>)^1/2	10.755

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: M06-2X/TZVP

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)