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	hartrees
Energy at 0K	-983.901344
Energy at 298.15K	-983.907769
HF Energy	-983.901344
Nuclear repulsion energy	334.008016

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3735	3570	0.00
2	A_g	3511	3356	0.00
3	A_g	1690	1615	0.00
4	A_g	1510	1444	0.00
5	A_g	1378	1317	0.00
6	A_g	977	934	0.00
7	A_g	686	656	0.00
8	A_g	426	407	0.00
9	A_g	340	325	0.00
10	A_u	800	764	584.31
11	A_u	663	633	14.71
12	A_u	397	380	23.99
13	A_u	61	58	15.26
14	B_g	812	776	0.00
15	B_g	702	671	0.00
16	B_g	658	629	0.00
17	B_u	3736	3572	188.97
18	B_u	3517	3362	208.15
19	B_u	1660	1587	517.60
20	B_u	1496	1430	225.35
21	B_u	1281	1225	133.52
22	B_u	845	808	62.48
23	B_u	463	443	2.38
24	B_u	283	271	28.93

Atom	x (Å)	y (Å)
C1	-0.063	0.753
C2	0.063	-0.753
S3	1.312	1.771
S4	-1.312	-1.771
N5	-1.312	1.206
N6	1.312	-1.206
H7	-2.078	0.537
H8	-1.488	2.198
H9	2.078	-0.537
H10	1.488	-2.198

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5111	1.7107	2.8161	1.3292	2.3933	2.0267	2.0297	2.4990	3.3334
C2	1.5111		2.8161	1.7107	2.3933	1.3292	2.4990	3.3334	2.0267	2.0297
S3	1.7107	2.8161		4.4080	2.6846	2.9768	3.6076	2.8329	2.4313	3.9723
S4	2.8161	1.7107	4.4080		2.9768	2.6846	2.4313	3.9723	3.6076	2.8329
N5	1.3292	2.3933	2.6846	2.9768		3.5646	1.0168	1.0071	3.8118	4.4078
N6	2.3933	1.3292	2.9768	2.6846	3.5646		3.8118	4.4078	1.0168	1.0071
H7	2.0267	2.4990	3.6076	2.4313	1.0168	3.8118		1.7623	4.2921	4.4938
H8	2.0297	3.3334	2.8329	3.9723	1.0071	4.4078	1.7623		4.4938	5.3084
H9	2.4990	2.0267	2.4313	3.6076	3.8118	1.0168	4.2921	4.4938		1.7623
H10	3.3334	2.0297	3.9723	2.8329	4.4078	1.0071	4.4938	5.3084	1.7623

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	121.753	C1	C2	N6	114.690
C1	N5	H7	118.911	C1	N5	H8	119.999
C2	C1	S3	121.753	C2	C1	N5	114.690
C2	N6	H9	118.911	C2	N6	H10	119.999
S3	C1	N5	123.557	S4	C2	N6	123.557
H7	N5	H8	121.090	H9	N6	H10	121.090

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: PBE1PBE/6-31G

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	-0.043
2	C	-0.043
3	S	-0.015
4	S	-0.015
5	N	-0.710
6	N	-0.710
7	H	0.387
8	H	0.381
9	H	0.387
10	H	0.381

	x	y	z
x	14.143	3.603	0.000
y	3.603	12.240	0.000
z	0.000	0.000	3.931

<r²>	261.419
(<r²>)^1/2	16.168

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: PBE1PBE/6-31G

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)