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	hartrees
Energy at 0K	-53.732698
Energy at 298.15K	-53.738837
HF Energy	-53.732698
Nuclear repulsion energy	112.191191

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3700	3583	0.00
2	A_g	3487	3377	0.00
3	A_g	1638	1586	0.00
4	A_g	1432	1387	0.00
5	A_g	1333	1291	0.00
6	A_g	938	908	0.00
7	A_g	650	630	0.00
8	A_g	401	388	0.00
9	A_g	317	307	0.00
10	A_u	728	705	564.59
11	A_u	635	615	53.91
12	A_u	378	366	22.49
13	A_u	59	57	13.02
14	B_g	731	708	0.00
15	B_g	668	647	0.00
16	B_g	630	610	0.00
17	B_u	3702	3585	159.51
18	B_u	3491	3381	170.56
19	B_u	1615	1564	460.89
20	B_u	1413	1368	273.26
21	B_u	1228	1189	126.97
22	B_u	804	779	51.04
23	B_u	439	425	2.12
24	B_u	262	254	26.63

Atom	x (Å)	y (Å)
C1	-0.058	0.770
C2	0.058	-0.770
S3	1.335	1.804
S4	-1.335	-1.804
N5	-1.335	1.237
N6	1.335	-1.237
H7	-2.111	0.569
H8	-1.502	2.239
H9	2.111	-0.569
H10	1.502	-2.239

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5450	1.7344	2.8735	1.3593	2.4431	2.0631	2.0597	2.5493	3.3898
C2	1.5450		2.8735	1.7344	2.4431	1.3593	2.5493	3.3898	2.0631	2.0597
S3	1.7344	2.8735		4.4881	2.7289	3.0410	3.6606	2.8695	2.4968	4.0470
S4	2.8735	1.7344	4.4881		3.0410	2.7289	2.4968	4.0470	3.6606	2.8695
N5	1.3593	2.4431	2.7289	3.0410		3.6395	1.0244	1.0163	3.8905	4.4867
N6	2.4431	1.3593	3.0410	2.7289	3.6395		3.8905	4.4867	1.0244	1.0163
H7	2.0631	2.5493	3.6606	2.4968	1.0244	3.8905		1.7783	4.3731	4.5760
H8	2.0597	3.3898	2.8695	4.0470	1.0163	4.4867	1.7783		4.5760	5.3926
H9	2.5493	2.0631	2.4968	3.6606	3.8905	1.0244	4.3731	4.5760		1.7783
H10	3.3898	2.0597	4.0470	2.8695	4.4867	1.0163	4.5760	5.3926	1.7783

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	122.281	C1	C2	N6	114.383
C1	N5	H7	119.217	C1	N5	H8	119.532
C2	C1	S3	122.281	C2	C1	N5	114.383
C2	N6	H9	119.217	C2	N6	H10	119.532
S3	C1	N5	123.336	S4	C2	N6	123.336
H7	N5	H8	121.251	H9	N6	H10	121.251

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: B3LYP/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	-0.248
2	C	-0.248
3	S	-0.150
4	S	-0.150
5	N	-0.273
6	N	-0.273
7	H	0.334
8	H	0.337
9	H	0.334
10	H	0.337

	x	y	z
x	14.948	4.107	0.000
y	4.107	12.790	0.000
z	0.000	0.000	3.519

<r²>	153.070
(<r²>)^1/2	12.372

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: B3LYP/CEP-31G

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)