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	hartrees
Energy at 0K	-982.136226
Energy at 298.15K	-982.142673
HF Energy	-982.136226
Nuclear repulsion energy	339.381114

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3909	3536	0.00
2	A_g	3746	3389	0.00
3	A_g	1786	1616	0.00
4	A_g	1528	1382	0.00
5	A_g	1472	1332	0.00
6	A_g	1047	947	0.00
7	A_g	712	644	0.00
8	A_g	445	403	0.00
9	A_g	351	318	0.00
10	A_u	711	643	0.03
11	A_u	632	571	288.89
12	A_u	434	393	34.39
13	A_u	21	19	13.09
14	B_g	807	730	0.00
15	B_g	709	642	0.00
16	B_g	605	547	0.00
17	B_u	3911	3538	250.73
18	B_u	3752	3394	277.07
19	B_u	1762	1594	507.82
20	B_u	1502	1359	628.38
21	B_u	1346	1217	213.38
22	B_u	912	825	180.47
23	B_u	497	449	1.11
24	B_u	301	272	28.64

Atom	x (Å)	y (Å)
C1	-0.055	0.768
C2	0.055	-0.768
S3	1.283	1.740
S4	-1.283	-1.740
N5	-1.283	1.217
N6	1.283	-1.217
H7	-2.045	0.576
H8	-1.442	2.196
H9	2.045	-0.576
H10	1.442	-2.196

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5398	1.6541	2.7929	1.3077	2.3938	1.9991	1.9901	2.4930	3.3199
C2	1.5398		2.7929	1.6541	2.3938	1.3077	2.4930	3.3199	1.9991	1.9901
S3	1.6541	2.7929		4.3246	2.6191	2.9574	3.5258	2.7624	2.4383	3.9391
S4	2.7929	1.6541	4.3246		2.9574	2.6191	2.4383	3.9391	3.5258	2.7624
N5	1.3077	2.3938	2.6191	2.9574		3.5369	0.9956	0.9912	3.7802	4.3668
N6	2.3938	1.3077	2.9574	2.6191	3.5369		3.7802	4.3668	0.9956	0.9912
H7	1.9991	2.4930	3.5258	2.4383	0.9956	3.7802		1.7284	4.2488	4.4537
H8	1.9901	3.3199	2.7624	3.9391	0.9912	4.3668	1.7284		4.4537	5.2529
H9	2.4930	1.9991	2.4383	3.5258	3.7802	0.9956	4.2488	4.4537		1.7284
H10	3.3199	1.9901	3.9391	2.7624	4.3668	0.9912	4.4537	5.2529	1.7284

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	121.916	C1	C2	N6	114.177
C1	N5	H7	119.828	C1	N5	H8	119.282
C2	C1	S3	121.916	C2	C1	N5	114.177
C2	N6	H9	119.828	C2	N6	H10	119.282
S3	C1	N5	123.907	S4	C2	N6	123.907
H7	N5	H8	120.890	H9	N6	H10	120.890

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: HF/daug-cc-pVTZ

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	0.684
2	C	0.684
3	S	-0.866
4	S	-0.866
5	N	-0.290
6	N	-0.290
7	H	0.375
8	H	0.097
9	H	0.375
10	H	0.097

	x	y	z
x	15.602	2.734	0.000
y	2.734	14.133	0.000
z	0.000	0.000	8.414

<r²>	255.187
(<r²>)^1/2	15.975

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)