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	hartrees
Energy at 0K	-979.572749
Energy at 298.15K	-979.579118
HF Energy	-979.572749
Nuclear repulsion energy	332.859187

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3595	3468	0.00
2	A_g	3373	3255	0.00
3	A_g	1661	1603	0.00
4	A_g	1465	1414	0.00
5	A_g	1334	1287	0.00
6	A_g	919	887	0.00
7	A_g	661	638	0.00
8	A_g	417	403	0.00
9	A_g	334	322	0.00
10	A_u	765	738	504.07
11	A_u	663	640	25.31
12	A_u	401	387	28.17
13	A_u	67	65	15.68
14	B_g	791	764	0.00
15	B_g	683	659	0.00
16	B_g	662	639	0.00
17	B_u	3596	3470	187.88
18	B_u	3380	3261	219.95
19	B_u	1639	1582	437.41
20	B_u	1453	1402	223.21
21	B_u	1272	1228	109.60
22	B_u	809	780	60.07
23	B_u	451	436	3.83
24	B_u	291	281	29.22

Atom	x (Å)	y (Å)
C1	-0.070	0.757
C2	0.070	-0.757
S3	1.319	1.774
S4	-1.319	-1.774
N5	-1.319	1.207
N6	1.319	-1.207
H7	-2.086	0.526
H8	-1.497	2.206
H9	2.086	-0.526
H10	1.497	-2.206

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5197	1.7213	2.8220	1.3274	2.4046	2.0291	2.0344	2.5080	3.3516
C2	1.5197		2.8220	1.7213	2.4046	1.3274	2.5080	3.3516	2.0291	2.0344
S3	1.7213	2.8220		4.4208	2.6975	2.9807	3.6260	2.8489	2.4241	3.9841
S4	2.8220	1.7213	4.4208		2.9807	2.6975	2.4241	3.9841	3.6260	2.8489
N5	1.3274	2.4046	2.6975	2.9807		3.5747	1.0259	1.0153	3.8196	4.4245
N6	2.4046	1.3274	2.9807	2.6975	3.5747		3.8196	4.4245	1.0259	1.0153
H7	2.0291	2.5080	3.6260	2.4241	1.0259	3.8196		1.7805	4.3018	4.5055
H8	2.0344	3.3516	2.8489	3.9841	1.0153	4.4245	1.7805		4.5055	5.3325
H9	2.5080	2.0291	2.4241	3.6260	3.8196	1.0259	4.3018	4.5055		1.7805
H10	3.3516	2.0344	3.9841	2.8489	4.4245	1.0153	4.5055	5.3325	1.7805

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	120.964	C1	C2	N6	115.087
C1	N5	H7	118.581	C1	N5	H8	119.961
C2	C1	S3	120.964	C2	C1	N5	115.087
C2	N6	H9	118.581	C2	N6	H10	119.961
S3	C1	N5	123.949	S4	C2	N6	123.949
H7	N5	H8	121.459	H9	N6	H10	121.459

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: B3LYPultrafine/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	-0.046
2	C	-0.046
3	S	0.025
4	S	0.025
5	N	-0.694
6	N	-0.694
7	H	0.362
8	H	0.353
9	H	0.362
10	H	0.353

	x	y	z
x	13.337	3.542	0.000
y	3.542	11.721	0.000
z	0.000	0.000	3.209

<r²>	262.779
(<r²>)^1/2	16.210

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: B3LYPultrafine/3-21G

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)