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	hartrees
Energy at 0K	-984.523711
Energy at 298.15K	-984.529718
HF Energy	-984.523711
Nuclear repulsion energy	336.338284

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3664	3515	0.00
2	A_g	3442	3303	0.00
3	A_g	1653	1586	0.00
4	A_g	1448	1390	0.00
5	A_g	1329	1275	0.00
6	A_g	946	908	0.00
7	A_g	677	649	0.00
8	A_g	413	396	0.00
9	A_g	334	320	0.00
10	A_u	673	645	14.78
11	A_u	513	492	356.33
12	A_u	383	368	51.75
13	A_u	50	48	8.30
14	B_g	716	687	0.00
15	B_g	659	633	0.00
16	B_g	486	466	0.00
17	B_u	3666	3517	179.71
18	B_u	3448	3308	200.57
19	B_u	1618	1552	479.22
20	B_u	1442	1383	236.85
21	B_u	1240	1189	127.68
22	B_u	867	832	54.44
23	B_u	449	430	0.99
24	B_u	281	270	29.18

Atom	x (Å)	y (Å)
C1	-0.048	0.764
C2	0.048	-0.764
S3	1.302	1.748
S4	-1.302	-1.748
N5	-1.302	1.213
N6	1.302	-1.213
H7	-2.065	0.533
H8	-1.484	2.207
H9	2.065	-0.533
H10	1.484	-2.207

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5315	1.6707	2.8085	1.3325	2.3939	2.0301	2.0363	2.4787	3.3433
C2	1.5315		2.8085	1.6707	2.3939	1.3325	2.4787	3.3433	2.0301	2.0363
S3	1.6707	2.8085		4.3603	2.6594	2.9610	3.5797	2.8243	2.4052	3.9599
S4	2.8085	1.6707	4.3603		2.9610	2.6594	2.4052	3.9599	3.5797	2.8243
N5	1.3325	2.3939	2.6594	2.9610		3.5591	1.0212	1.0113	3.7926	4.4116
N6	2.3939	1.3325	2.9610	2.6594	3.5591		3.7926	4.4116	1.0212	1.0113
H7	2.0301	2.4787	3.5797	2.4052	1.0212	3.7926		1.7721	4.2645	4.4837
H8	2.0363	3.3433	2.8243	3.9599	1.0113	4.4116	1.7721		4.4837	5.3200
H9	2.4787	2.0301	2.4052	3.5797	3.7926	1.0212	4.2645	4.4837		1.7721
H10	3.3433	2.0363	3.9599	2.8243	4.4116	1.0113	4.4837	5.3200	1.7721

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	122.522	C1	C2	N6	113.230
C1	N5	H7	118.611	C1	N5	H8	120.026
C2	C1	S3	122.522	C2	C1	N5	113.230
C2	N6	H9	118.611	C2	N6	H10	120.026
S3	C1	N5	124.248	S4	C2	N6	124.248
H7	N5	H8	121.363	H9	N6	H10	121.363

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: TPSSh/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	0.131
2	C	0.131
3	S	-0.209
4	S	-0.209
5	N	-0.689
6	N	-0.689
7	H	0.386
8	H	0.380
9	H	0.386
10	H	0.380

	x	y	z
x	14.136	3.175	0.000
y	3.175	12.720	0.000
z	0.000	0.000	4.527

<r²>	257.478
(<r²>)^1/2	16.046

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: TPSSh/6-31G*

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)