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	hartrees
Energy at 0K	-984.595490
Energy at 298.15K	-984.601609
HF Energy	-984.595490
Nuclear repulsion energy	335.848622

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3670	3561	0.00
2	A_g	3450	3348	0.00
3	A_g	1619	1571	0.00
4	A_g	1416	1374	0.00
5	A_g	1321	1282	0.00
6	A_g	945	917	0.00
7	A_g	676	656	0.00
8	A_g	411	399	0.00
9	A_g	329	319	0.00
10	A_u	667	648	9.65
11	A_u	541	525	221.34
12	A_u	395	383	44.93
13	A_u	57	55	7.65
14	B_g	720	699	0.00
15	B_g	660	640	0.00
16	B_g	522	507	0.00
17	B_u	3672	3563	201.90
18	B_u	3456	3353	217.04
19	B_u	1583	1536	478.33
20	B_u	1409	1367	287.64
21	B_u	1227	1191	117.03
22	B_u	864	839	53.97
23	B_u	450	437	0.80
24	B_u	274	266	27.31

Atom	x (Å)	y (Å)
C1	-0.050	0.765
C2	0.050	-0.765
S3	1.304	1.749
S4	-1.304	-1.749
N5	-1.304	1.219
N6	1.304	-1.219
H7	-2.065	0.541
H8	-1.477	2.214
H9	2.065	-0.541
H10	1.477	-2.214

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5325	1.6750	2.8094	1.3339	2.4025	2.0272	2.0340	2.4865	3.3476
C2	1.5325		2.8094	1.6750	2.4025	1.3339	2.4865	3.3476	2.0272	2.0340
S3	1.6750	2.8094		4.3644	2.6621	2.9688	3.5797	2.8204	2.4140	3.9672
S4	2.8094	1.6750	4.3644		2.9688	2.6621	2.4140	3.9672	3.5797	2.8204
N5	1.3339	2.4025	2.6621	2.9688		3.5712	1.0191	1.0096	3.8021	4.4189
N6	2.4025	1.3339	2.9688	2.6621	3.5712		3.8021	4.4189	1.0191	1.0096
H7	2.0272	2.4865	3.5797	2.4140	1.0191	3.8021		1.7728	4.2703	4.4882
H8	2.0340	3.3476	2.8204	3.9672	1.0096	4.4189	1.7728		4.4882	5.3234
H9	2.4865	2.0272	2.4140	3.5797	3.8021	1.0191	4.2703	4.4882		1.7728
H10	3.3476	2.0340	3.9672	2.8204	4.4189	1.0096	4.4882	5.3234	1.7728

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	122.236	C1	C2	N6	113.711
C1	N5	H7	118.369	C1	N5	H8	119.806
C2	C1	S3	122.236	C2	C1	N5	113.711
C2	N6	H9	118.369	C2	N6	H10	119.806
S3	C1	N5	124.053	S4	C2	N6	124.053
H7	N5	H8	121.826	H9	N6	H10	121.826

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: B3LYP/aug-cc-pVDZ

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	0.404
2	C	0.404
3	S	-0.304
4	S	-0.304
5	N	0.053
6	N	0.053
7	H	-0.071
8	H	-0.082
9	H	-0.071
10	H	-0.082

	x	y	z
x	16.693	2.896	0.000
y	2.896	15.753	0.000
z	0.000	0.000	8.424

<r²>	258.873
(<r²>)^1/2	16.090

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)