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	hartrees
Energy at 0K	-59.921847
Energy at 298.15K
HF Energy	-59.921847
Nuclear repulsion energy	48.019467

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	261	235	16.85	45.83	0.71	0.83
2	A	301	271	31.34	29.35	0.68	0.81
3	A	649	584	8.94	39.93	0.11	0.20
4	A	963	866	3.48	18.84	0.73	0.84
5	A	1341	1207	1.21	24.89	0.75	0.86
6	A	1603	1443	1.38	16.47	0.73	0.84
7	A	2729	2456	8.91	199.12	0.14	0.24
8	A	3322	2989	22.74	127.79	0.06	0.12
9	B	252	227	60.20	16.38	0.75	0.86
10	B	779	701	37.44	16.82	0.75	0.86
11	B	783	705	4.18	16.14	0.75	0.86
12	B	1101	990	28.46	7.20	0.75	0.86
13	B	1414	1272	21.75	0.09	0.75	0.86
14	B	2729	2456	17.95	123.70	0.75	0.86
15	B	3408	3067	2.77	68.33	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.802
S2	0.000	1.581	-0.184
S3	0.000	-1.581	-0.184
H4	0.875	-0.050	1.423
H5	-0.875	0.050	1.423
H6	1.138	1.384	-0.885
H7	-1.138	-1.384	-0.885

	C1	S2	S3	H4	H5	H6	H7
C1		1.8635	1.8635	1.0744	1.0744	2.4607	2.4607
S2	1.8635		3.1630	2.4518	2.3861	1.3506	3.2530
S3	1.8635	3.1630		2.3861	2.4518	3.2530	1.3506
H4	1.0744	2.4518	2.3861		1.7523	2.7305	3.3403
H5	1.0744	2.3861	2.4518	1.7523		3.3403	2.7305
H6	2.4607	1.3506	3.2530	2.7305	3.3403		3.5837
H7	2.4607	3.2530	1.3506	3.3403	2.7305	3.5837

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	98.666	C1	S3	H7	98.666
S2	C1	S3	116.137	S2	C1	H4	110.230
S2	C1	H5	105.450	S3	C1	H4	105.450
S3	C1	H5	110.230	H4	C1	H5	109.277

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: HF/LANL2DZ

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	-0.740
2	S	0.018
3	S	0.018
4	H	0.276
5	H	0.276
6	H	0.076
7	H	0.076

	x	y	z	Total
	0.000	0.000	0.483	0.483
CHELPG
AIM
ESP

	x	y	z
x	4.696	-0.125	0.000
y	-0.125	7.520	0.000
z	0.000	0.000	4.508

<r²>	69.321
(<r²>)^1/2	8.326

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: HF/LANL2DZ

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)