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	hartrees
Energy at 0K	-984.558173
Energy at 298.15K	-984.564352
HF Energy	-984.558173
Nuclear repulsion energy	338.621774

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3712	3551	0.00
2	A_g	3506	3354	0.00
3	A_g	1637	1566	0.00
4	A_g	1443	1381	0.00
5	A_g	1347	1289	0.00
6	A_g	960	918	0.00
7	A_g	683	654	0.00
8	A_g	411	394	0.00
9	A_g	334	320	0.00
10	A_u	673	644	9.21
11	A_u	555	531	218.20
12	A_u	397	380	50.46
13	A_u	54	51	9.14
14	B_g	740	708	0.00
15	B_g	667	638	0.00
16	B_g	529	506	0.00
17	B_u	3714	3553	211.98
18	B_u	3513	3361	239.76
19	B_u	1601	1532	525.78
20	B_u	1437	1374	353.49
21	B_u	1245	1191	140.21
22	B_u	886	847	64.22
23	B_u	454	434	0.77
24	B_u	279	267	29.43

Atom	x (Å)	y (Å)
C1	-0.050	0.764
C2	0.050	-0.764
S3	1.293	1.734
S4	-1.293	-1.734
N5	-1.293	1.213
N6	1.293	-1.213
H7	-2.048	0.539
H8	-1.465	2.202
H9	2.048	-0.539
H10	1.465	-2.202

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5321	1.6559	2.7904	1.3214	2.3903	2.0112	2.0175	2.4702	3.3308
C2	1.5321		2.7904	1.6559	2.3903	1.3214	2.4702	3.3308	2.0112	2.0175
S3	1.6559	2.7904		4.3255	2.6371	2.9473	3.5482	2.7975	2.3956	3.9396
S4	2.7904	1.6559	4.3255		2.9473	2.6371	2.3956	3.9396	3.5482	2.7975
N5	1.3214	2.3903	2.6371	2.9473		3.5457	1.0127	1.0035	3.7728	4.3898
N6	2.3903	1.3214	2.9473	2.6371	3.5457		3.7728	4.3898	1.0127	1.0035
H7	2.0112	2.4702	3.5482	2.3956	1.0127	3.7728		1.7617	4.2364	4.4566
H8	2.0175	3.3308	2.7975	3.9396	1.0035	4.3898	1.7617		4.4566	5.2898
H9	2.4702	2.0112	2.3956	3.5482	3.7728	1.0127	4.2364	4.4566		1.7617
H10	3.3308	2.0175	3.9396	2.7975	4.3898	1.0035	4.4566	5.2898	1.7617

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	122.113	C1	C2	N6	113.587
C1	N5	H7	118.411	C1	N5	H8	119.778
C2	C1	S3	122.113	C2	C1	N5	113.587
C2	N6	H9	118.411	C2	N6	H10	119.778
S3	C1	N5	124.301	S4	C2	N6	124.301
H7	N5	H8	121.810	H9	N6	H10	121.810

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: wB97X-D/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	0.458
2	C	0.458
3	S	-0.412
4	S	-0.412
5	N	-0.222
6	N	-0.222
7	H	0.155
8	H	0.022
9	H	0.155
10	H	0.022

	x	y	z
x	16.418	2.700	0.000
y	2.700	15.160	0.000
z	0.000	0.000	8.561

<r²>	254.779
(<r²>)^1/2	15.962

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)