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	hartrees
Energy at 0K	-52.413834
Energy at 298.15K	-52.420358
HF Energy	-52.413834
Nuclear repulsion energy	113.371920

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3951	3561	0.00
2	A_g	3777	3404	0.00
3	A_g	1816	1637	0.00
4	A_g	1549	1396	0.00
5	A_g	1495	1347	0.00
6	A_g	1052	948	0.00
7	A_g	689	621	0.00
8	A_g	435	392	0.00
9	A_g	336	303	0.00
10	A_u	886	799	805.12
11	A_u	696	627	0.54
12	A_u	412	372	13.24
13	A_u	32	29	21.32
14	B_g	877	791	0.00
15	B_g	770	694	0.00
16	B_g	679	612	0.00
17	B_u	3952	3563	212.55
18	B_u	3781	3409	292.12
19	B_u	1798	1621	502.08
20	B_u	1519	1370	594.54
21	B_u	1366	1231	187.25
22	B_u	840	757	143.93
23	B_u	481	434	2.35
24	B_u	284	256	26.54

Atom	x (Å)	y (Å)
C1	-0.063	0.770
C2	0.063	-0.770
S3	1.315	1.799
S4	-1.315	-1.799
N5	-1.315	1.229
N6	1.315	-1.229
H7	-2.095	0.598
H8	-1.472	2.215
H9	2.095	-0.598
H10	1.472	-2.215

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5459	1.7193	2.8578	1.3333	2.4282	2.0389	2.0184	2.5550	3.3573
C2	1.5459		2.8578	1.7193	2.4282	1.3333	2.5550	3.3573	2.0389	2.0184
S3	1.7193	2.8578		4.4560	2.6909	3.0276	3.6148	2.8183	2.5203	4.0169
S4	2.8578	1.7193	4.4560		3.0276	2.6909	2.5203	4.0169	3.6148	2.8183
N5	1.3333	2.4282	2.6909	3.0276		3.5998	1.0030	0.9987	3.8683	4.4308
N6	2.4282	1.3333	3.0276	2.6909	3.5998		3.8683	4.4308	1.0030	0.9987
H7	2.0389	2.5550	3.6148	2.5203	1.0030	3.8683		1.7327	4.3567	4.5429
H8	2.0184	3.3573	2.8183	4.0169	0.9987	4.4308	1.7327		4.5429	5.3198
H9	2.5550	2.0389	2.5203	3.6148	3.8683	1.0030	4.3567	4.5429		1.7327
H10	3.3573	2.0184	4.0169	2.8183	4.4308	0.9987	4.5429	5.3198	1.7327

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	122.053	C1	C2	N6	114.796
C1	N5	H7	120.900	C1	N5	H8	119.191
C2	C1	S3	122.053	C2	C1	N5	114.796
C2	N6	H9	120.900	C2	N6	H10	119.191
S3	C1	N5	123.151	S4	C2	N6	123.151
H7	N5	H8	119.910	H9	N6	H10	119.910

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: HF/CEP-31G

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	-0.163
2	C	-0.163
3	S	-0.194
4	S	-0.194
5	N	-0.453
6	N	-0.453
7	H	0.412
8	H	0.398
9	H	0.412
10	H	0.398

	x	y	z
x	14.198	4.169	0.000
y	4.169	10.965	0.000
z	0.000	0.000	3.317

<r²>	152.131
(<r²>)^1/2	12.334

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: HF/CEP-31G

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)