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	hartrees
Energy at 0K	-836.962560
Energy at 298.15K
HF Energy	-836.962560
Nuclear repulsion energy	142.314630

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	212	4.67	4.47	0.43	0.60
2	A	293	293	8.18	1.01	0.16	0.27
3	A	649	649	2.23	12.48	0.14	0.24
4	A	910	910	3.88	7.96	0.08	0.15
5	A	1208	1208	0.40	4.00	0.67	0.80
6	A	1451	1451	2.22	9.40	0.63	0.77
7	A	2717	2717	0.01	131.83	0.07	0.13
8	A	3094	3094	4.89	99.23	0.07	0.13
9	B	241	241	33.50	0.10	0.75	0.86
10	B	708	708	1.43	0.62	0.75	0.86
11	B	773	773	25.57	4.57	0.75	0.86
12	B	1010	1010	16.92	1.04	0.75	0.86
13	B	1260	1260	22.13	0.07	0.75	0.86
14	B	2717	2717	0.01	52.83	0.75	0.86
15	B	3151	3151	1.95	56.19	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.769
S2	0.000	1.538	-0.178
S3	0.000	-1.538	-0.178
H4	0.877	-0.055	1.410
H5	-0.877	0.055	1.410
H6	1.116	1.290	-0.877
H7	-1.116	-1.290	-0.877

	C1	S2	S3	H4	H5	H6	H7
C1		1.8059	1.8059	1.0874	1.0874	2.3705	2.3705
S2	1.8059		3.0755	2.4138	2.3425	1.3401	3.1189
S3	1.8059	3.0755		2.3425	2.4138	3.1189	1.3401
H4	1.0874	2.4138	2.3425		1.7575	2.6640	3.2751
H5	1.0874	2.3425	2.4138	1.7575		3.2751	2.6640
H6	2.3705	1.3401	3.1189	2.6640	3.2751		3.4103
H7	2.3705	3.1189	1.3401	3.2751	2.6640	3.4103

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.668	C1	S3	H7	96.668
S2	C1	S3	116.754	S2	C1	H4	110.612
S2	C1	H5	105.408	S3	C1	H4	105.408
S3	C1	H5	110.612	H4	C1	H5	107.818

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: mPW1PW91/6-311+G(3df,2p)

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	-0.033
2	S	-0.290
3	S	-0.290
4	H	0.156
5	H	0.156
6	H	0.151
7	H	0.151

	x	y	z	Total
	0.000	0.000	0.482	0.482
CHELPG
AIM
ESP

	x	y	z
x	7.030	0.378	0.000
y	0.378	10.380	0.000
z	0.000	0.000	7.493

<r²>	114.548
(<r²>)^1/2	10.703

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: mPW1PW91/6-311+G(3df,2p)

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)