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	hartrees
Energy at 0K	-836.938133
Energy at 298.15K
HF Energy	-836.938133
Nuclear repulsion energy	140.485372

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	213	206	3.12	5.70	0.37	0.54
2	A	290	280	9.43	1.01	0.22	0.37
3	A	625	604	3.30	15.66	0.14	0.25
4	A	880	851	3.58	10.30	0.08	0.15
5	A	1182	1144	0.58	3.78	0.71	0.83
6	A	1426	1379	0.56	9.29	0.64	0.78
7	A	2669	2581	0.33	148.54	0.07	0.13
8	A	3076	2976	8.57	110.28	0.07	0.13
9	B	241	233	35.90	0.19	0.75	0.86
10	B	691	669	2.42	0.45	0.75	0.86
11	B	732	708	36.48	5.68	0.75	0.86
12	B	986	954	14.58	1.26	0.75	0.86
13	B	1232	1191	31.15	0.09	0.75	0.86
14	B	2668	2580	1.64	55.55	0.75	0.86
15	B	3140	3037	2.15	61.42	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.785
S2	0.000	1.557	-0.181
S3	0.000	-1.557	-0.181
H4	0.888	-0.055	1.425
H5	-0.888	0.055	1.425
H6	1.131	1.296	-0.883
H7	-1.131	-1.296	-0.883

	C1	S2	S3	H4	H5	H6	H7
C1		1.8327	1.8327	1.0962	1.0962	2.3960	2.3960
S2	1.8327		3.1142	2.4432	2.3716	1.3560	3.1483
S3	1.8327	3.1142		2.3716	2.4432	3.1483	1.3560
H4	1.0962	2.4432	2.3716		1.7804	2.6852	3.3079
H5	1.0962	2.3716	2.4432	1.7804		3.3079	2.6852
H6	2.3960	1.3560	3.1483	2.6852	3.3079		3.4402
H7	2.3960	3.1483	1.3560	3.3079	2.6852	3.4402

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.276	C1	S3	H7	96.276
S2	C1	S3	116.338	S2	C1	H4	110.526
S2	C1	H5	105.359	S3	C1	H4	105.359
S3	C1	H5	110.526	H4	C1	H5	108.607

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: TPSSh/aug-cc-pVDZ

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	-0.313
2	S	0.069
3	S	0.069
4	H	-0.063
5	H	-0.063
6	H	0.150
7	H	0.150

	x	y	z	Total
	0.000	0.000	0.502	0.502
CHELPG
AIM
ESP

	x	y	z
x	7.283	0.380	0.000
y	0.380	10.879	0.000
z	0.000	0.000	7.791

<r²>	117.020
(<r²>)^1/2	10.818

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)