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	hartrees
Energy at 0K	-984.666680
Energy at 298.15K	-984.672782
HF Energy	-984.666680
Nuclear repulsion energy	337.449048

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3669	3550	0.00
2	A_g	3458	3345	0.00
3	A_g	1621	1568	0.00
4	A_g	1424	1377	0.00
5	A_g	1318	1276	0.00
6	A_g	940	909	0.00
7	A_g	675	653	0.00
8	A_g	414	400	0.00
9	A_g	332	322	0.00
10	A_u	666	644	9.76
11	A_u	531	514	207.54
12	A_u	392	380	54.49
13	A_u	48	47	7.38
14	B_g	727	703	0.00
15	B_g	660	638	0.00
16	B_g	506	489	0.00
17	B_u	3672	3552	198.14
18	B_u	3463	3351	216.03
19	B_u	1591	1539	448.67
20	B_u	1409	1363	319.76
21	B_u	1236	1196	119.24
22	B_u	865	837	57.43
23	B_u	456	441	0.83
24	B_u	280	271	25.91

Atom	x (Å)	y (Å)
C1	-0.050	0.763
C2	0.050	-0.763
S3	1.297	1.740
S4	-1.297	-1.740
N5	-1.297	1.217
N6	1.297	-1.217
H7	-2.057	0.545
H8	-1.469	2.208
H9	2.057	-0.545
H10	1.469	-2.208

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5297	1.6644	2.7969	1.3275	2.3956	2.0185	2.0250	2.4801	3.3368
C2	1.5297		2.7969	1.6644	2.3956	1.3275	2.4801	3.3368	2.0185	2.0250
S3	1.6644	2.7969		4.3411	2.6470	2.9576	3.5607	2.8059	2.4082	3.9515
S4	2.7969	1.6644	4.3411		2.9576	2.6470	2.4082	3.9515	3.5607	2.8059
N5	1.3275	2.3956	2.6470	2.9576		3.5584	1.0142	1.0049	3.7892	4.4029
N6	2.3956	1.3275	2.9576	2.6470	3.5584		3.7892	4.4029	1.0142	1.0049
H7	2.0185	2.4801	3.5607	2.4082	1.0142	3.7892		1.7631	4.2557	4.4734
H8	2.0250	3.3368	2.8059	3.9515	1.0049	4.4029	1.7631		4.4734	5.3037
H9	2.4801	2.0185	2.4082	3.5607	3.7892	1.0142	4.2557	4.4734		1.7631
H10	3.3368	2.0250	3.9515	2.8059	4.4029	1.0049	4.4734	5.3037	1.7631

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	122.188	C1	C2	N6	113.765
C1	N5	H7	118.472	C1	N5	H8	119.857
C2	C1	S3	122.188	C2	C1	N5	113.765
C2	N6	H9	118.472	C2	N6	H10	119.857
S3	C1	N5	124.047	S4	C2	N6	124.047
H7	N5	H8	121.671	H9	N6	H10	121.671

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: B3LYP/aug-cc-pVTZ

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	0.443
2	C	0.443
3	S	-0.412
4	S	-0.412
5	N	-0.219
6	N	-0.219
7	H	0.138
8	H	0.049
9	H	0.138
10	H	0.049

	x	y	z
x	16.697	2.763	0.000
y	2.763	15.791	0.000
z	0.000	0.000	8.612

<r²>	256.635
(<r²>)^1/2	16.020

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)