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	hartrees
Energy at 0K	-979.404663
Energy at 298.15K	-979.411077
HF Energy	-979.404663
Nuclear repulsion energy	333.946601

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3620	3479	0.00
2	A_g	3381	3250	0.00
3	A_g	1658	1594	0.00
4	A_g	1481	1423	0.00
5	A_g	1340	1288	0.00
6	A_g	932	896	0.00
7	A_g	669	643	0.00
8	A_g	419	402	0.00
9	A_g	337	324	0.00
10	A_u	777	747	525.37
11	A_u	664	639	23.88
12	A_u	404	388	31.04
13	A_u	71	68	15.98
14	B_g	803	772	0.00
15	B_g	688	661	0.00
16	B_g	665	639	0.00
17	B_u	3621	3480	207.75
18	B_u	3389	3257	235.58
19	B_u	1632	1569	476.25
20	B_u	1472	1415	212.58
21	B_u	1271	1222	116.58
22	B_u	825	793	59.34
23	B_u	452	435	4.23
24	B_u	293	282	29.88

Atom	x (Å)	y (Å)
C1	-0.069	0.755
C2	0.069	-0.755
S3	1.316	1.764
S4	-1.316	-1.764
N5	-1.316	1.203
N6	1.316	-1.203
H7	-2.081	0.518
H8	-1.497	2.201
H9	2.081	-0.518
H10	1.497	-2.201

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5163	1.7137	2.8110	1.3251	2.3982	2.0255	2.0324	2.4980	3.3454
C2	1.5163		2.8110	1.7137	2.3982	1.3251	2.4980	3.3454	2.0255	2.0324
S3	1.7137	2.8110		4.4019	2.6914	2.9669	3.6181	2.8468	2.4064	3.9695
S4	2.8110	1.7137	4.4019		2.9669	2.6914	2.4064	3.9695	3.6181	2.8468
N5	1.3251	2.3982	2.6914	2.9669		3.5657	1.0265	1.0148	3.8074	4.4159
N6	2.3982	1.3251	2.9669	2.6914	3.5657		3.8074	4.4159	1.0265	1.0148
H7	2.0255	2.4980	3.6181	2.4064	1.0265	3.8074		1.7819	4.2879	4.4934
H8	2.0324	3.3454	2.8468	3.9695	1.0148	4.4159	1.7819		4.4934	5.3240
H9	2.4980	2.0255	2.4064	3.6181	3.8074	1.0265	4.2879	4.4934		1.7819
H10	3.3454	2.0324	3.9695	2.8468	4.4159	1.0148	4.4934	5.3240	1.7819

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	120.857	C1	C2	N6	114.965
C1	N5	H7	118.386	C1	N5	H8	120.013
C2	C1	S3	120.857	C2	C1	N5	114.965
C2	N6	H9	118.386	C2	N6	H10	120.013
S3	C1	N5	124.177	S4	C2	N6	124.177
H7	N5	H8	121.601	H9	N6	H10	121.601

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: B3PW91/3-21G

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	-0.066
2	C	-0.066
3	S	0.041
4	S	0.041
5	N	-0.725
6	N	-0.725
7	H	0.379
8	H	0.371
9	H	0.379
10	H	0.371

	x	y	z
x	13.314	3.531	0.000
y	3.531	11.594	0.000
z	0.000	0.000	3.238

<r²>	261.004
(<r²>)^1/2	16.156

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: B3PW91/3-21G

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)