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	hartrees
Energy at 0K	-984.579462
Energy at 298.15K	-984.585640
HF Energy	-984.579462
Nuclear repulsion energy	338.306044

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3716	3559	0.00
2	A_g	3480	3333	0.00
3	A_g	1637	1568	0.00
4	A_g	1434	1373	0.00
5	A_g	1345	1289	0.00
6	A_g	963	923	0.00
7	A_g	689	660	0.00
8	A_g	414	396	0.00
9	A_g	334	320	0.00
10	A_u	678	649	9.54
11	A_u	548	525	220.39
12	A_u	395	379	43.67
13	A_u	57	54	7.87
14	B_g	726	695	0.00
15	B_g	668	640	0.00
16	B_g	529	507	0.00
17	B_u	3718	3561	215.25
18	B_u	3487	3340	242.69
19	B_u	1595	1528	541.23
20	B_u	1436	1376	268.55
21	B_u	1232	1180	119.98
22	B_u	888	850	48.11
23	B_u	448	430	0.91
24	B_u	282	270	27.89

Atom	x (Å)	y (Å)
C1	-0.050	0.760
C2	0.050	-0.760
S3	1.298	1.732
S4	-1.298	-1.732
N5	-1.298	1.206
N6	1.298	-1.206
H7	-2.048	0.519
H8	-1.476	2.197
H9	2.048	-0.519
H10	1.476	-2.197

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5240	1.6619	2.7879	1.3255	2.3841	2.0131	2.0243	2.4578	3.3276
C2	1.5240		2.7879	1.6619	2.3841	1.3255	2.4578	3.3276	2.0131	2.0243
S3	1.6619	2.7879		4.3297	2.6492	2.9385	3.5597	2.8132	2.3736	3.9330
S4	2.7879	1.6619	4.3297		2.9385	2.6492	2.3736	3.9330	3.5597	2.8132
N5	1.3255	2.3841	2.6492	2.9385		3.5439	1.0171	1.0064	3.7653	4.3905
N6	2.3841	1.3255	2.9385	2.6492	3.5439		3.7653	4.3905	1.0171	1.0064
H7	2.0131	2.4578	3.5597	2.3736	1.0171	3.7653		1.7720	4.2266	4.4499
H8	2.0243	3.3276	2.8132	3.9330	1.0064	4.3905	1.7720		4.4499	5.2933
H9	2.4578	2.0131	2.3736	3.5597	3.7653	1.0171	4.2266	4.4499		1.7720
H10	3.3276	2.0243	3.9330	2.8132	4.3905	1.0064	4.4499	5.2933	1.7720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	122.048	C1	C2	N6	113.398
C1	N5	H7	117.888	C1	N5	H8	119.853
C2	C1	S3	122.048	C2	C1	N5	113.398
C2	N6	H9	117.888	C2	N6	H10	119.853
S3	C1	N5	124.554	S4	C2	N6	124.554
H7	N5	H8	122.260	H9	N6	H10	122.260

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: B1B95/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	0.390
2	C	0.390
3	S	-0.233
4	S	-0.233
5	N	-0.046
6	N	-0.046
7	H	-0.051
8	H	-0.061
9	H	-0.051
10	H	-0.061

	x	y	z
x	16.290	2.801	0.000
y	2.801	15.221	0.000
z	0.000	0.000	8.235

<r²>	254.941
(<r²>)^1/2	15.967

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)