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	hartrees
Energy at 0K	-979.680164
Energy at 298.15K	-979.686330
HF Energy	-979.680164
Nuclear repulsion energy	332.973570

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3488	3465	0.00
2	A_g	3243	3222	0.00
3	A_g	1593	1583	0.00
4	A_g	1392	1383	0.00
5	A_g	1272	1264	0.00
6	A_g	871	866	0.00
7	A_g	639	635	0.00
8	A_g	404	401	0.00
9	A_g	328	325	0.00
10	A_u	695	691	321.24
11	A_u	630	626	135.49
12	A_u	386	384	34.12
13	A_u	71	70	10.89
14	B_g	732	727	0.00
15	B_g	646	641	0.00
16	B_g	617	613	0.00
17	B_u	3490	3468	142.54
18	B_u	3249	3228	200.82
19	B_u	1574	1564	397.55
20	B_u	1380	1371	223.76
21	B_u	1235	1227	98.85
22	B_u	830	824	44.92
23	B_u	443	440	2.79
24	B_u	283	282	29.37

Atom	x (Å)	y (Å)
C1	-0.052	0.775
C2	0.052	-0.775
S3	1.319	1.756
S4	-1.319	-1.756
N5	-1.319	1.230
N6	1.319	-1.230
H7	-2.086	0.534
H8	-1.501	2.236
H9	2.086	-0.534
H10	1.501	-2.236

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5527	1.6865	2.8302	1.3465	2.4287	2.0485	2.0586	2.5073	3.3883
C2	1.5527		2.8302	1.6865	2.4287	1.3465	2.5073	3.3883	2.0485	2.0586
S3	1.6865	2.8302		4.3929	2.6907	2.9858	3.6183	2.8615	2.4153	3.9966
S4	2.8302	1.6865	4.3929		2.9858	2.6907	2.4153	3.9966	3.6183	2.8615
N5	1.3465	2.4287	2.6907	2.9858		3.6073	1.0355	1.0230	3.8356	4.4690
N6	2.4287	1.3465	2.9858	2.6907	3.6073		3.8356	4.4690	1.0355	1.0230
H7	2.0485	2.5073	3.6183	2.4153	1.0355	3.8356		1.7999	4.3075	4.5332
H8	2.0586	3.3883	2.8615	3.9966	1.0230	4.4690	1.7999		4.5332	5.3875
H9	2.5073	2.0485	2.4153	3.6183	3.8356	1.0355	4.3075	4.5332		1.7999
H10	3.3883	2.0586	3.9966	2.8615	4.4690	1.0230	4.5332	5.3875	1.7999

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	121.735	C1	C2	N6	113.607
C1	N5	H7	118.043	C1	N5	H8	120.010
C2	C1	S3	121.735	C2	C1	N5	113.607
C2	N6	H9	118.043	C2	N6	H10	120.010
S3	C1	N5	124.658	S4	C2	N6	124.658
H7	N5	H8	121.947	H9	N6	H10	121.947

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	0.115
2	C	0.115
3	S	-0.125
4	S	-0.125
5	N	-0.657
6	N	-0.657
7	H	0.338
8	H	0.329
9	H	0.338
10	H	0.329

	x	y	z
x	13.549	3.113	0.000
y	3.113	12.415	0.000
z	0.000	0.000	3.667

<r²>	261.620
(<r²>)^1/2	16.175

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)