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	hartrees
Energy at 0K	-977.065812
Energy at 298.15K	-977.072525
HF Energy	-977.065812
Nuclear repulsion energy	334.608477

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3828	3467	0.00
2	A_g	3671	3324	0.00
3	A_g	1829	1656	0.00
4	A_g	1571	1422	0.00
5	A_g	1467	1328	0.00
6	A_g	1007	912	0.00
7	A_g	689	624	0.00
8	A_g	450	407	0.00
9	A_g	344	311	0.00
10	A_u	940	851	713.21
11	A_u	724	656	0.32
12	A_u	436	395	15.11
13	A_u	48	43	24.75
14	B_g	947	857	0.00
15	B_g	798	723	0.00
16	B_g	714	646	0.00
17	B_u	3829	3467	261.37
18	B_u	3678	3331	350.29
19	B_u	1811	1640	486.01
20	B_u	1557	1410	476.32
21	B_u	1387	1256	184.22
22	B_u	829	751	160.44
23	B_u	495	449	4.68
24	B_u	305	276	29.88

Atom	x (Å)	y (Å)
C1	-0.074	0.761
C2	0.074	-0.761
S3	1.302	1.785
S4	-1.302	-1.785
N5	-1.302	1.198
N6	1.302	-1.198
H7	-2.074	0.554
H8	-1.476	2.183
H9	2.074	-0.554
H10	1.476	-2.183

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5293	1.7150	2.8265	1.3032	2.3940	2.0105	1.9967	2.5187	3.3270
C2	1.5293		2.8265	1.7150	2.3940	1.3032	2.5187	3.3270	2.0105	1.9967
S3	1.7150	2.8265		4.4183	2.6689	2.9829	3.5930	2.8064	2.4633	3.9713
S4	2.8265	1.7150	4.4183		2.9829	2.6689	2.4633	3.9713	3.5930	2.8064
N5	1.3032	2.3940	2.6689	2.9829		3.5384	1.0052	0.9999	3.8035	4.3756
N6	2.3940	1.3032	2.9829	2.6689	3.5384		3.8035	4.3756	1.0052	0.9999
H7	2.0105	2.5187	3.5930	2.4633	1.0052	3.8035		1.7345	4.2934	4.4827
H8	1.9967	3.3270	2.8064	3.9713	0.9999	4.3756	1.7345		4.4827	5.2699
H9	2.5187	2.0105	2.4633	3.5930	3.8035	1.0052	4.2934	4.4827		1.7345
H10	3.3270	1.9967	3.9713	2.8064	4.3756	0.9999	4.4827	5.2699	1.7345

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	121.094	C1	C2	N6	115.149
C1	N5	H7	120.590	C1	N5	H8	119.635
C2	C1	S3	121.094	C2	C1	N5	115.149
C2	N6	H9	120.590	C2	N6	H10	119.635
S3	C1	N5	123.757	S4	C2	N6	123.757
H7	N5	H8	119.775	H9	N6	H10	119.775

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: HF/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	0.028
2	C	0.028
3	S	-0.005
4	S	-0.005
5	N	-0.852
6	N	-0.852
7	H	0.424
8	H	0.405
9	H	0.424
10	H	0.405

	x	y	z
x	12.855	3.572	0.000
y	3.572	10.244	0.000
z	0.000	0.000	3.045

<r²>	262.586
(<r²>)^1/2	16.205

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: HF/3-21G

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)