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	hartrees
Energy at 0K	-836.884630
Energy at 298.15K
HF Energy	-836.884630
Nuclear repulsion energy	141.415871

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	232	220	7.07	10.78	0.61	0.76
2	A	303	288	19.79	7.11	0.63	0.77
3	A	650	618	3.71	14.14	0.20	0.34
4	A	915	871	4.83	10.50	0.50	0.67
5	A	1226	1167	1.18	21.47	0.67	0.80
6	A	1468	1397	3.12	16.71	0.74	0.85
7	A	2736	2604	2.24	122.56	0.15	0.27
8	A	3123	2971	6.92	95.70	0.10	0.19
9	B	256	243	47.44	1.05	0.75	0.86
10	B	720	686	1.79	1.86	0.75	0.86
11	B	772	735	32.13	9.15	0.75	0.86
12	B	1022	973	29.68	7.28	0.75	0.86
13	B	1285	1223	24.54	3.54	0.75	0.86
14	B	2736	2603	6.30	94.42	0.75	0.86
15	B	3187	3033	0.66	67.84	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.772
S2	0.000	1.550	-0.179
S3	0.000	-1.550	-0.179
H4	0.878	-0.056	1.416
H5	-0.878	0.056	1.416
H6	1.120	1.299	-0.876
H7	-1.120	-1.299	-0.876

	C1	S2	S3	H4	H5	H6	H7
C1		1.8182	1.8182	1.0905	1.0905	2.3788	2.3788
S2	1.8182		3.0996	2.4275	2.3553	1.3433	3.1393
S3	1.8182	3.0996		2.3553	2.4275	3.1393	1.3433
H4	1.0905	2.4275	2.3553		1.7598	2.6738	3.2855
H5	1.0905	2.3553	2.4275	1.7598		3.2855	2.6738
H6	2.3788	1.3433	3.1393	2.6738	3.2855		3.4300
H7	2.3788	3.1393	1.3433	3.2855	2.6738	3.4300

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.443	C1	S3	H7	96.443
S2	C1	S3	116.939	S2	C1	H4	110.639
S2	C1	H5	105.388	S3	C1	H4	105.388
S3	C1	H5	110.639	H4	C1	H5	107.584

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: mPW1PW91/6-31G**

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	-0.558
2	S	-0.023
3	S	-0.023
4	H	0.208
5	H	0.208
6	H	0.094
7	H	0.094

	x	y	z	Total
	0.000	0.000	0.430	0.430
CHELPG
AIM
ESP

	x	y	z
x	5.290	0.139	0.000
y	0.139	7.925	0.000
z	0.000	0.000	5.427

<r²>	115.810
(<r²>)^1/2	10.761

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: mPW1PW91/6-31G**

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)