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	hartrees
Energy at 0K	-836.826374
Energy at 298.15K
HF Energy	-836.826374
Nuclear repulsion energy	139.265145

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	206	204	5.25	8.71	0.52	0.68
2	A	281	279	10.97	4.56	0.50	0.67
3	A	592	589	2.87	14.50	0.16	0.27
4	A	868	863	2.88	8.15	0.29	0.44
5	A	1158	1152	0.95	13.27	0.67	0.81
6	A	1406	1398	0.27	14.92	0.75	0.86
7	A	2584	2570	1.31	109.53	0.13	0.23
8	A	3007	2991	7.93	86.74	0.10	0.18
9	B	241	240	36.95	0.37	0.75	0.86
10	B	671	667	35.51	1.61	0.75	0.86
11	B	689	685	10.19	5.58	0.75	0.86
12	B	971	966	16.41	5.85	0.75	0.86
13	B	1211	1204	36.16	2.28	0.75	0.86
14	B	2583	2569	3.34	72.81	0.75	0.86
15	B	3065	3048	1.53	60.44	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.780
S2	0.000	1.578	-0.180
S3	0.000	-1.578	-0.180
H4	0.888	-0.059	1.422
H5	-0.888	0.059	1.422
H6	1.138	1.332	-0.878
H7	-1.138	-1.332	-0.878

	C1	S2	S3	H4	H5	H6	H7
C1		1.8475	1.8475	1.0974	1.0974	2.4122	2.4122
S2	1.8475		3.1564	2.4568	2.3800	1.3574	3.2014
S3	1.8475	3.1564		2.3800	2.4568	3.2014	1.3574
H4	1.0974	2.4568	2.3800		1.7804	2.6995	3.3190
H5	1.0974	2.3800	2.4568	1.7804		3.3190	2.6995
H6	2.4122	1.3574	3.2014	2.6995	3.3190		3.5029
H7	2.4122	3.2014	1.3574	3.3190	2.6995	3.5029

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.445	C1	S3	H7	96.445
S2	C1	S3	117.355	S2	C1	H4	110.474
S2	C1	H5	104.963	S3	C1	H4	104.963
S3	C1	H5	110.474	H4	C1	H5	108.426

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: BLYP/6-31G(2df,p)

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	-0.148
2	S	-0.238
3	S	-0.238
4	H	0.151
5	H	0.151
6	H	0.161
7	H	0.161

	x	y	z	Total
	0.000	0.000	0.480	0.480
CHELPG
AIM
ESP

	x	y	z
x	5.922	0.226	0.000
y	0.226	9.308	0.000
z	0.000	0.000	6.150

<r²>	119.025
(<r²>)^1/2	10.910

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)