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	hartrees
Energy at 0K	-836.532222
Energy at 298.15K
HF Energy	-836.532222
Nuclear repulsion energy	140.992547

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	198	198	4.49	5.83	0.42	0.60
2	A	282	282	6.93	1.04	0.14	0.24
3	A	615	615	1.72	12.07	0.14	0.25
4	A	871	871	3.77	9.66	0.07	0.13
5	A	1159	1159	0.53	4.55	0.66	0.79
6	A	1395	1395	1.84	10.36	0.63	0.77
7	A	2612	2612	0.01	140.97	0.07	0.13
8	A	3004	3004	5.00	107.05	0.07	0.13
9	B	236	236	33.66	0.22	0.75	0.86
10	B	678	678	4.08	0.57	0.75	0.86
11	B	716	716	33.61	4.08	0.75	0.86
12	B	969	969	15.44	1.17	0.75	0.86
13	B	1204	1204	24.37	0.35	0.75	0.86
14	B	2612	2612	0.15	53.45	0.75	0.86
15	B	3059	3059	2.20	60.80	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.772
S2	0.000	1.554	-0.179
S3	0.000	-1.554	-0.179
H4	0.885	-0.059	1.416
H5	-0.885	0.059	1.416
H6	1.137	1.306	-0.869
H7	-1.137	-1.306	-0.869

	C1	S2	S3	H4	H5	H6	H7
C1		1.8218	1.8218	1.0962	1.0962	2.3856	2.3856
S2	1.8218		3.1082	2.4349	2.3586	1.3532	3.1541
S3	1.8218	3.1082		2.3586	2.4349	3.1541	1.3532
H4	1.0962	2.4349	2.3586		1.7737	2.6739	3.2964
H5	1.0962	2.3586	2.4349	1.7737		3.2964	2.6739
H6	2.3856	1.3532	3.1541	2.6739	3.2964		3.4627
H7	2.3856	3.1541	1.3532	3.2964	2.6739	3.4627

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.301	C1	S3	H7	96.301
S2	C1	S3	117.089	S2	C1	H4	110.643
S2	C1	H5	105.125	S3	C1	H4	105.125
S3	C1	H5	110.643	H4	C1	H5	107.998

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: PBEPBEultrafine/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	-0.017
2	S	-0.302
3	S	-0.302
4	H	0.160
5	H	0.160
6	H	0.150
7	H	0.150

	x	y	z	Total
	0.000	0.000	0.495	0.495
CHELPG
AIM
ESP

	x	y	z
x	7.345	0.449	0.000
y	0.449	11.153	0.000
z	0.000	0.000	7.855

<r²>	116.614
(<r²>)^1/2	10.799

All results from a given calculation for HSCH2SH (Methanedithiol)

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

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)