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	hartrees
Energy at 0K	-982.128069
Energy at 298.15K	-982.134516
HF Energy	-982.128069
Nuclear repulsion energy	339.770721

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3917	3550	0.00
2	A_g	3755	3403	0.00
3	A_g	1787	1619	0.00
4	A_g	1528	1385	0.00
5	A_g	1471	1334	0.00
6	A_g	1048	950	0.00
7	A_g	713	647	0.00
8	A_g	446	405	0.00
9	A_g	353	320	0.00
10	A_u	712	646	0.00
11	A_u	626	568	305.90
12	A_u	433	393	36.07
13	A_u	16	15	13.00
14	B_g	807	732	0.00
15	B_g	710	644	0.00
16	B_g	598	542	0.00
17	B_u	3918	3551	249.98
18	B_u	3761	3409	275.05
19	B_u	1761	1596	521.95
20	B_u	1502	1361	619.36
21	B_u	1348	1222	207.19
22	B_u	917	832	171.33
23	B_u	499	452	0.92
24	B_u	303	274	29.10

Atom	x (Å)	y (Å)
C1	-0.053	0.767
C2	0.053	-0.767
S3	1.277	1.742
S4	-1.277	-1.742
N5	-1.277	1.222
N6	1.277	-1.222
H7	-2.034	0.576
H8	-1.428	2.199
H9	2.034	-0.576
H10	1.428	-2.199

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5381	1.6492	2.7920	1.3062	2.3930	1.9898	1.9853	2.4813	3.3156
C2	1.5381		2.7920	1.6492	2.3930	1.3062	2.4813	3.3156	1.9898	1.9853
S3	1.6492	2.7920		4.3203	2.6072	2.9639	3.5103	2.7438	2.4379	3.9441
S4	2.7920	1.6492	4.3203		2.9639	2.6072	2.4379	3.9441	3.5103	2.7438
N5	1.3062	2.3930	2.6072	2.9639		3.5355	0.9947	0.9888	3.7675	4.3616
N6	2.3930	1.3062	2.9639	2.6072	3.5355		3.7675	4.3616	0.9947	0.9888
H7	1.9898	2.4813	3.5103	2.4379	0.9947	3.7675		1.7328	4.2269	4.4365
H8	1.9853	3.3156	2.7438	3.9441	0.9888	4.3616	1.7328		4.4365	5.2444
H9	2.4813	1.9898	2.4379	3.5103	3.7675	0.9947	4.2269	4.4365		1.7328
H10	3.3156	1.9853	3.9441	2.7438	4.3616	0.9888	4.4365	5.2444	1.7328

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	122.284	C1	C2	N6	114.321
C1	N5	H7	119.106	C1	N5	H8	119.134
C2	C1	S3	122.284	C2	C1	N5	114.321
C2	N6	H9	119.106	C2	N6	H10	119.134
S3	C1	N5	123.396	S4	C2	N6	123.396
H7	N5	H8	121.761	H9	N6	H10	121.761

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: HF/Def2TZVPP

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	0.171
2	C	0.171
3	S	-0.323
4	S	-0.323
5	N	-0.278
6	N	-0.278
7	H	0.214
8	H	0.215
9	H	0.214
10	H	0.215

	x	y	z
x	14.614	2.895	0.000
y	2.895	12.724	0.000
z	0.000	0.000	6.716

<r²>	254.426
(<r²>)^1/2	15.951

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)