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	hartrees
Energy at 0K	-973.347956
Energy at 298.15K	-973.353617
HF Energy	-973.347956
Nuclear repulsion energy	339.183877

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3750	3750	0.00
2	A_g	2503	2503	0.00
3	A_g	1747	1747	0.00
4	A_g	1425	1425	0.00
5	A_g	1086	1086	0.00
6	A_g	1021	1021	0.00
7	A_g	741	741	0.00
8	A_g	473	473	0.00
9	A_g	346	346	0.00
10	A_u	1050	1050	63.14
11	A_u	400	400	21.21
12	A_u	321	321	222.01
13	A_u	19	19	37.16
14	B_g	1059	1059	0.00
15	B_g	685	685	0.00
16	B_g	260	260	0.00
17	B_u	3750	3750	95.93
18	B_u	2631	2631	1344.74
19	B_u	1652	1652	373.77
20	B_u	1585	1585	732.31
21	B_u	1202	1202	160.41
22	B_u	991	991	30.45
23	B_u	535	535	81.05
24	B_u	416	416	31.89

Atom	x (Å)	y (Å)
C1	-0.046	0.786
C2	0.046	-0.786
S3	1.371	1.651
S4	-1.371	-1.651
N5	-1.371	1.097
N6	1.371	-1.097
H7	-1.914	0.105
H8	-1.740	2.073
H9	1.914	-0.105
H10	1.740	-2.073

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5756	1.6595	2.7745	1.3608	2.3566	1.9889	2.1273	2.1531	3.3713
C2	1.5756		2.7745	1.6595	2.3566	1.3608	2.1531	3.3713	1.9889	2.1273
S3	1.6595	2.7745		4.2920	2.7968	2.7482	3.6306	3.1391	1.8383	3.7425
S4	2.7745	1.6595	4.2920		2.7482	2.7968	1.8383	3.7425	3.6306	3.1391
N5	1.3608	2.3566	2.7968	2.7482		3.5111	1.1311	1.0436	3.4978	4.4412
N6	2.3566	1.3608	2.7482	2.7968	3.5111		3.4978	4.4412	1.1311	1.0436
H7	1.9889	2.1531	3.6306	1.8383	1.1311	3.4978		1.9758	3.8341	4.2539
H8	2.1273	3.3713	3.1391	3.7425	1.0436	4.4412	1.9758		4.2539	5.4129
H9	2.1531	1.9889	1.8383	3.6306	3.4978	1.1311	3.8341	4.2539		1.9758
H10	3.3713	2.1273	3.7425	3.1391	4.4412	1.0436	4.2539	5.4129	1.9758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	118.076	C1	C2	N6	106.516
C1	N5	H7	105.531	C1	N5	H8	123.907
C2	C1	S3	118.076	C2	C1	N5	106.516
C2	N6	H9	105.531	C2	N6	H10	123.907
S3	C1	N5	135.408	S4	C2	N6	135.408
H7	N5	H8	130.562	H9	N6	H10	130.562

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: TPSSh/STO-3G

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	-0.037
2	C	-0.037
3	S	-0.006
4	S	-0.006
5	N	-0.341
6	N	-0.341
7	H	0.180
8	H	0.204
9	H	0.180
10	H	0.204

	x	y	z
x	8.940	1.359	0.000
y	1.359	7.208	0.000
z	0.000	0.000	1.141

<r²>	246.778
(<r²>)^1/2	15.709

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: TPSSh/STO-3G

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)