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	hartrees
Energy at 0K	-979.475461
Energy at 298.15K	-979.481899
HF Energy	-979.475461
Nuclear repulsion energy	334.237971

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3657	3657	0.00
2	A_g	3452	3452	0.00
3	A_g	1674	1674	0.00
4	A_g	1496	1496	0.00
5	A_g	1357	1357	0.00
6	A_g	943	943	0.00
7	A_g	672	672	0.00
8	A_g	415	415	0.00
9	A_g	335	335	0.00
10	A_u	808	808	576.29
11	A_u	668	668	4.50
12	A_u	407	407	26.87
13	A_u	66	66	19.15
14	B_g	827	827	0.00
15	B_g	710	710	0.00
16	B_g	665	665	0.00
17	B_u	3657	3657	219.26
18	B_u	3459	3459	260.36
19	B_u	1647	1647	504.92
20	B_u	1488	1488	244.98
21	B_u	1279	1279	143.88
22	B_u	838	838	72.10
23	B_u	454	454	4.24
24	B_u	286	286	33.52

Atom	x (Å)	y (Å)
C1	-0.068	0.758
C2	0.068	-0.758
S3	1.312	1.766
S4	-1.312	-1.766
N5	-1.312	1.206
N6	1.312	-1.206
H7	-2.082	0.533
H8	-1.489	2.203
H9	2.082	-0.533
H10	1.489	-2.203

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5220	1.7087	2.8132	1.3216	2.4004	2.0260	2.0264	2.5082	3.3456
C2	1.5220		2.8132	1.7087	2.4004	1.3216	2.5082	3.3456	2.0260	2.0264
S3	1.7087	2.8132		4.3990	2.6823	2.9718	3.6103	2.8342	2.4247	3.9729
S4	2.8132	1.7087	4.3990		2.9718	2.6823	2.4247	3.9729	3.6103	2.8342
N5	1.3216	2.4004	2.6823	2.9718		3.5638	1.0226	1.0128	3.8134	4.4120
N6	2.4004	1.3216	2.9718	2.6823	3.5638		3.8134	4.4120	1.0226	1.0128
H7	2.0260	2.5082	3.6103	2.4247	1.0226	3.8134		1.7722	4.2983	4.4987
H8	2.0264	3.3456	2.8342	3.9729	1.0128	4.4120	1.7722		4.4987	5.3181
H9	2.5082	2.0260	2.4247	3.6103	3.8134	1.0226	4.2983	4.4987		1.7722
H10	3.3456	2.0264	3.9729	2.8342	4.4120	1.0128	4.4987	5.3181	1.7722

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	120.986	C1	C2	N6	114.975
C1	N5	H7	119.047	C1	N5	H8	119.883
C2	C1	S3	120.986	C2	C1	N5	114.975
C2	N6	H9	119.047	C2	N6	H10	119.883
S3	C1	N5	124.038	S4	C2	N6	124.038
H7	N5	H8	121.071	H9	N6	H10	121.071

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: wB97X-D/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	-0.053
2	C	-0.053
3	S	0.026
4	S	0.026
5	N	-0.735
6	N	-0.735
7	H	0.386
8	H	0.377
9	H	0.386
10	H	0.377

	x	y	z
x	13.260	3.545	0.000
y	3.545	11.024	0.000
z	0.000	0.000	3.182

<r²>	260.927
(<r²>)^1/2	16.153

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: wB97X-D/3-21G

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)