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	hartrees
Energy at 0K	-979.572750
Energy at 298.15K	-979.579120
HF Energy	-979.572750
Nuclear repulsion energy	332.874223

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3594	3468	0.00
2	A_g	3373	3255	0.00
3	A_g	1660	1602	0.00
4	A_g	1467	1415	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	402	0.00
9	A_g	334	322	0.00
10	A_u	764	737	503.99
11	A_u	662	638	25.00
12	A_u	400	386	28.63
13	A_u	69	66	15.79
14	B_g	791	764	0.00
15	B_g	681	657	0.00
16	B_g	661	638	0.00
17	B_u	3595	3469	187.65
18	B_u	3380	3261	219.60
19	B_u	1638	1581	437.09
20	B_u	1453	1402	223.88
21	B_u	1272	1227	109.30
22	B_u	809	780	59.75
23	B_u	451	435	3.79
24	B_u	291	281	29.21

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		1.5196	1.7211	2.8216	1.3274	2.4047	2.0294	2.0343	2.5087	3.3517
C2	1.5196		2.8216	1.7211	2.4047	1.3274	2.5087	3.3517	2.0294	2.0343
S3	1.7211	2.8216		4.4202	2.6973	2.9806	3.6260	2.8486	2.4247	3.9840
S4	2.8216	1.7211	4.4202		2.9806	2.6973	2.4247	3.9840	3.6260	2.8486
N5	1.3274	2.4047	2.6973	2.9806		3.5750	1.0259	1.0153	3.8204	4.4246
N6	2.4047	1.3274	2.9806	2.6973	3.5750		3.8204	4.4246	1.0259	1.0153
H7	2.0294	2.5087	3.6260	2.4247	1.0259	3.8204		1.7804	4.3030	4.5062
H8	2.0343	3.3517	2.8486	3.9840	1.0153	4.4246	1.7804		4.5062	5.3325
H9	2.5087	2.0294	2.4247	3.6260	3.8204	1.0259	4.3030	4.5062		1.7804
H10	3.3517	2.0343	3.9840	2.8486	4.4246	1.0153	4.5062	5.3325	1.7804

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	120.954	C1	C2	N6	115.102
C1	N5	H7	118.607	C1	N5	H8	119.949
C2	C1	S3	120.954	C2	C1	N5	115.102
C2	N6	H9	118.607	C2	N6	H10	119.949
S3	C1	N5	123.944	S4	C2	N6	123.944
H7	N5	H8	121.444	H9	N6	H10	121.444

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: B3LYP/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	13.339	3.541	0.000
y	3.541	11.718	0.000
z	0.000	0.000	3.209

<r²>	262.748
(<r²>)^1/2	16.209

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)