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	hartrees
Energy at 0K	-53.814305
Energy at 298.15K	-53.820100
HF Energy	-53.814305
Nuclear repulsion energy	113.467160

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3679	3553	0.00
2	A_g	3475	3356	0.00
3	A_g	1623	1567	0.00
4	A_g	1409	1361	0.00
5	A_g	1308	1263	0.00
6	A_g	925	894	0.00
7	A_g	665	642	0.00
8	A_g	401	387	0.00
9	A_g	322	311	0.00
10	A_u	658	636	10.58
11	A_u	453	437	343.15
12	A_u	378	365	97.37
13	A_u	45	44	4.62
14	B_g	699	675	0.00
15	B_g	650	628	0.00
16	B_g	423	409	0.00
17	B_u	3681	3555	193.70
18	B_u	3480	3361	203.39
19	B_u	1587	1532	503.51
20	B_u	1402	1354	267.87
21	B_u	1199	1158	136.59
22	B_u	847	817	51.30
23	B_u	442	426	0.95
24	B_u	269	260	28.01

Atom	x (Å)	y (Å)
C1	-0.047	0.775
C2	0.047	-0.775
S3	1.316	1.766
S4	-1.316	-1.766
N5	-1.316	1.235
N6	1.316	-1.235
H7	-2.086	0.558
H8	-1.485	2.238
H9	2.086	-0.558
H10	1.485	-2.238

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5538	1.6847	2.8406	1.3501	2.4291	2.0506	2.0510	2.5150	3.3803
C2	1.5538		2.8406	1.6847	2.4291	1.3501	2.5150	3.3803	2.0506	2.0510
S3	1.6847	2.8406		4.4046	2.6854	3.0009	3.6101	2.8406	2.4476	4.0072
S4	2.8406	1.6847	4.4046		3.0009	2.6854	2.4476	4.0072	3.6101	2.8406
N5	1.3501	2.4291	2.6854	3.0009		3.6100	1.0252	1.0169	3.8455	4.4619
N6	2.4291	1.3501	3.0009	2.6854	3.6100		3.8455	4.4619	1.0252	1.0169
H7	2.0506	2.5150	3.6101	2.4476	1.0252	3.8455		1.7844	4.3181	4.5349
H8	2.0510	3.3803	2.8406	4.0072	1.0169	4.4619	1.7844		4.5349	5.3715
H9	2.5150	2.0506	2.4476	3.6101	3.8455	1.0252	4.3181	4.5349		1.7844
H10	3.3803	2.0510	4.0072	2.8406	4.4619	1.0169	4.5349	5.3715	1.7844

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	122.546	C1	C2	N6	113.358
C1	N5	H7	118.741	C1	N5	H8	119.449
C2	C1	S3	122.546	C2	C1	N5	113.358
C2	N6	H9	118.741	C2	N6	H10	119.449
S3	C1	N5	124.096	S4	C2	N6	124.096
H7	N5	H8	121.810	H9	N6	H10	121.810

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: B3LYP/CEP-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	-0.019
2	C	-0.019
3	S	-0.407
4	S	-0.407
5	N	-0.270
6	N	-0.270
7	H	0.348
8	H	0.349
9	H	0.348
10	H	0.349

	x	y	z
x	14.840	3.629	0.000
y	3.629	13.081	0.000
z	0.000	0.000	4.377

<r²>	149.344
(<r²>)^1/2	12.221

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)