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	hartrees
Energy at 0K	-871.338526
Energy at 298.15K	-871.344535
Nuclear repulsion energy	196.723689

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3034	3006	0.00
2	A_g	2415	2393	0.00
3	A_g	1490	1477	0.00
4	A_g	1296	1284	0.00
5	A_g	1072	1062	0.00
6	A_g	832	824	0.00
7	A_g	685	679	0.00
8	A_g	266	263	0.00
9	A_u	3120	3091	7.12
10	A_u	1123	1113	2.38
11	A_u	777	770	7.61
12	A_u	145	143	53.81
13	A_u	94	93	24.92
14	B_g	3093	3064	0.00
15	B_g	1305	1293	0.00
16	B_g	925	917	0.00
17	B_g	147	146	0.00
18	B_u	3044	3016	12.06
19	B_u	2416	2394	62.67
20	B_u	1490	1477	11.06
21	B_u	1231	1220	43.96
22	B_u	837	829	6.75
23	B_u	649	643	15.96
24	B_u	192	191	11.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.506	0.572	0.000
C2	-0.506	-0.572	0.000
S3	0.506	-2.204	0.000
S4	-0.506	2.204	0.000
H5	-0.598	-3.044	0.000
H6	0.598	3.044	0.000
H7	-1.129	-0.547	0.906
H8	-1.129	-0.547	-0.906
H9	1.129	0.547	0.906
H10	1.129	0.547	-0.906

	C1	C2	S3	S4	H5	H6	H7	H8	H9	H10
C1		1.5263	2.7755	1.9204	3.7803	2.4743	2.1785	2.1785	1.1002	1.1002
C2	1.5263		1.9204	2.7755	2.4743	3.7803	1.1002	1.1002	2.1785	2.1785
S3	2.7755	1.9204		4.5225	1.3870	5.2489	2.4980	2.4980	2.9627	2.9627
S4	1.9204	2.7755	4.5225		5.2489	1.3870	2.9627	2.9627	2.4980	2.4980
H5	3.7803	2.4743	1.3870	5.2489		6.2045	2.7090	2.7090	4.0866	4.0866
H6	2.4743	3.7803	5.2489	1.3870	6.2045		4.0866	4.0866	2.7090	2.7090
H7	2.1785	1.1002	2.4980	2.9627	2.7090	4.0866		1.8120	2.5098	3.0956
H8	2.1785	1.1002	2.4980	2.9627	2.7090	4.0866	1.8120		3.0956	2.5098
H9	1.1002	2.1785	2.9627	2.4980	4.0866	2.7090	2.5098	3.0956		1.8120
H10	1.1002	2.1785	2.9627	2.4980	4.0866	2.7090	3.0956	2.5098	1.8120

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	106.713	C1	C2	H7	111.037
C1	C2	H8	111.037	C1	S4	H6	95.495
C2	C1	S4	106.713	C2	C1	H9	111.037
C2	C1	H10	111.037	C2	S3	H5	95.495
S3	C2	H7	108.515	S3	C2	H8	108.515
S4	C1	H9	108.515	S4	C1	H10	108.515
H7	C2	H8	110.870	H9	C1	H10	110.870

All results from a given calculation for CH₂SHCH₂SH (1,2-Ethanedithiol)

using model chemistry: PBEPBE/3-21G

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	-0.634
2	C	-0.634
3	S	0.007
4	S	0.007
5	H	0.097
6	H	0.097
7	H	0.265
8	H	0.265
9	H	0.265
10	H	0.265

	x	y	z
x	6.979	-0.425	0.000
y	-0.425	11.436	0.000
z	0.000	0.000	4.453

<r²>	225.447
(<r²>)^1/2	15.015

All results from a given calculation for CH2SHCH2SH (1,2-Ethanedithiol)

using model chemistry: PBEPBE/3-21G

States and conformations

All results from a given calculation for CH₂SHCH₂SH (1,2-Ethanedithiol)