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	hartrees
Energy at 0K	-979.467665
Energy at 298.15K	-979.473815
HF Energy	-979.467665
Nuclear repulsion energy	329.980325

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3485	3466	0.00
2	A_g	3237	3219	0.00
3	A_g	1598	1589	0.00
4	A_g	1407	1399	0.00
5	A_g	1282	1275	0.00
6	A_g	870	866	0.00
7	A_g	638	634	0.00
8	A_g	399	397	0.00
9	A_g	322	320	0.00
10	A_u	709	705	366.03
11	A_u	632	629	104.77
12	A_u	383	381	32.15
13	A_u	70	70	13.35
14	B_g	741	737	0.00
15	B_g	641	638	0.00
16	B_g	630	626	0.00
17	B_u	3487	3468	151.81
18	B_u	3243	3225	191.73
19	B_u	1577	1568	402.71
20	B_u	1392	1385	168.70
21	B_u	1230	1224	93.25
22	B_u	771	767	47.22
23	B_u	430	428	3.83
24	B_u	281	280	29.69

Atom	x (Å)	y (Å)
C1	-0.070	0.760
C2	0.070	-0.760
S3	1.332	1.789
S4	-1.332	-1.789
N5	-1.332	1.214
N6	1.332	-1.214
H7	-2.100	0.519
H8	-1.513	2.222
H9	2.100	-0.519
H10	1.513	-2.222

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5271	1.7386	2.8446	1.3410	2.4217	2.0441	2.0539	2.5187	3.3762
C2	1.5271		2.8446	1.7386	2.4217	1.3410	2.5187	3.3762	2.0441	2.0539
S3	1.7386	2.8446		4.4605	2.7246	3.0036	3.6589	2.8776	2.4325	4.0148
S4	2.8446	1.7386	4.4605		3.0036	2.7246	2.4325	4.0148	3.6589	2.8776
N5	1.3410	2.4217	2.7246	3.0036		3.6046	1.0361	1.0234	3.8444	4.4610
N6	2.4217	1.3410	3.0036	2.7246	3.6046		3.8444	4.4610	1.0361	1.0234
H7	2.0441	2.5187	3.6589	2.4325	1.0361	3.8444		1.8008	4.3257	4.5348
H8	2.0539	3.3762	2.8776	4.0148	1.0234	4.4610	1.8008		4.5348	5.3761
H9	2.5187	2.0441	2.4325	3.6589	3.8444	1.0361	4.3257	4.5348		1.8008
H10	3.3762	2.0539	4.0148	2.8776	4.4610	1.0234	4.5348	5.3761	1.8008

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	121.026	C1	C2	N6	115.045
C1	N5	H7	118.041	C1	N5	H8	120.014
C2	C1	S3	121.026	C2	C1	N5	115.045
C2	N6	H9	118.041	C2	N6	H10	120.014
S3	C1	N5	123.929	S4	C2	N6	123.929
H7	N5	H8	121.945	H9	N6	H10	121.945

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: BLYP/3-21G

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	-0.050
2	C	-0.050
3	S	0.015
4	S	0.015
5	N	-0.637
6	N	-0.637
7	H	0.339
8	H	0.333
9	H	0.339
10	H	0.333

	x	y	z
x	13.585	3.519	0.000
y	3.519	12.495	0.000
z	0.000	0.000	3.250

<r²>	266.643
(<r²>)^1/2	16.329

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: BLYP/3-21G

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)