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	hartrees
Energy at 0K	-876.209793
Energy at 298.15K	-876.215777
Nuclear repulsion energy	200.845781

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3071	2961	0.00
2	A_g	2684	2588	0.00
3	A_g	1500	1446	0.00
4	A_g	1343	1295	0.00
5	A_g	1099	1060	0.00
6	A_g	888	856	0.00
7	A_g	729	703	0.00
8	A_g	277	267	0.00
9	A_u	3143	3030	6.88
10	A_u	1133	1093	5.81
11	A_u	785	757	3.44
12	A_u	125	121	9.52
13	A_u	60	58	42.54
14	B_g	3121	3009	0.00
15	B_g	1303	1257	0.00
16	B_g	976	941	0.00
17	B_g	117	113	0.00
18	B_u	3080	2969	25.91
19	B_u	2684	2588	22.19
20	B_u	1501	1447	5.37
21	B_u	1259	1214	64.13
22	B_u	893	861	4.75
23	B_u	701	676	8.79
24	B_u	200	193	8.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.763	0.000
C2	0.000	-0.763	0.000
S3	1.755	-1.351	0.000
S4	-1.755	1.351	0.000
H5	1.473	-2.670	0.000
H6	-1.473	2.670	0.000
H7	-0.507	-1.143	0.890
H8	-0.507	-1.143	-0.890
H9	0.507	1.143	0.890
H10	0.507	1.143	-0.890

	C1	C2	S3	S4	H5	H6	H7	H8	H9	H10
C1		1.5260	2.7474	1.8506	3.7353	2.4093	2.1638	2.1638	1.0929	1.0929
C2	1.5260		1.8506	2.7474	2.4093	3.7353	1.0929	1.0929	2.1638	2.1638
S3	2.7474	1.8506		4.4291	1.3483	5.1560	2.4399	2.4399	2.9271	2.9271
S4	1.8506	2.7474	4.4291		5.1560	1.3483	2.9271	2.9271	2.4399	2.4399
H5	3.7353	2.4093	1.3483	5.1560		6.0981	2.6544	2.6544	4.0323	4.0323
H6	2.4093	3.7353	5.1560	1.3483	6.0981		4.0323	4.0323	2.6544	2.6544
H7	2.1638	1.0929	2.4399	2.9271	2.6544	4.0323		1.7807	2.5008	3.0700
H8	2.1638	1.0929	2.4399	2.9271	2.6544	4.0323	1.7807		3.0700	2.5008
H9	1.0929	2.1638	2.9271	2.4399	4.0323	2.6544	2.5008	3.0700		1.7807
H10	1.0929	2.1638	2.9271	2.4399	4.0323	2.6544	3.0700	2.5008	1.7807

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.532	C1	C2	H7	110.336
C1	C2	H8	110.336	C1	S4	H6	96.472
C2	C1	S4	108.532	C2	C1	H9	110.336
C2	C1	H10	110.336	C2	S3	H5	96.472
S3	C2	H7	109.256	S3	C2	H8	109.256
S4	C1	H9	109.256	S4	C1	H10	109.256
H7	C2	H8	109.104	H9	C1	H10	109.104

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

using model chemistry: B3LYP/6-31+G**

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	ESP
1	C	-0.402	-0.191
2	C	-0.402	-0.216
3	S	-0.052	-0.328
4	S	-0.052	-0.328
5	H	0.068	0.197
6	H	0.068	0.192
7	H	0.193	0.170
8	H	0.193	0.170
9	H	0.193	0.166
10	H	0.193	0.166

	x	y	z
x	10.545	-2.170	0.000
y	-2.170	9.668	0.000
z	0.000	0.000	7.853

<r²>	218.005
(<r²>)^1/2	14.765

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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