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	hartrees
Energy at 0K	-984.551929
Energy at 298.15K	-984.557850
HF Energy	-984.551929
Nuclear repulsion energy	336.754686

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3621	3566	0.00
2	A_g	3379	3328	0.00
3	A_g	1582	1558	0.00
4	A_g	1393	1371	0.00
5	A_g	1284	1264	0.00
6	A_g	915	901	0.00
7	A_g	664	654	0.00
8	A_g	408	402	0.00
9	A_g	328	323	0.00
10	A_u	654	644	8.67
11	A_u	482	475	172.81
12	A_u	374	368	74.76
13	A_u	41	40	6.03
14	B_g	702	691	0.00
15	B_g	646	636	0.00
16	B_g	453	446	0.00
17	B_u	3624	3568	169.28
18	B_u	3384	3332	200.62
19	B_u	1551	1527	420.86
20	B_u	1381	1360	261.24
21	B_u	1211	1192	104.26
22	B_u	852	839	43.78
23	B_u	448	441	0.84
24	B_u	276	272	25.73

Atom	x (Å)	y (Å)
C1	-0.048	0.763
C2	0.048	-0.763
S3	1.302	1.742
S4	-1.302	-1.742
N5	-1.302	1.220
N6	1.302	-1.220
H7	-2.058	0.538
H8	-1.474	2.212
H9	2.058	-0.538
H10	1.474	-2.212

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5300	1.6671	2.8012	1.3337	2.3989	2.0227	2.0325	2.4766	3.3422
C2	1.5300		2.8012	1.6671	2.3989	1.3337	2.4766	3.3422	2.0227	2.0325
S3	1.6671	2.8012		4.3487	2.6551	2.9613	3.5691	2.8156	2.4025	3.9572
S4	2.8012	1.6671	4.3487		2.9613	2.6551	2.4025	3.9572	3.5691	2.8156
N5	1.3337	2.3989	2.6551	2.9613		3.5673	1.0182	1.0071	3.7922	4.4136
N6	2.3989	1.3337	2.9613	2.6551	3.5673		3.7922	4.4136	1.0182	1.0071
H7	2.0227	2.4766	3.5691	2.4025	1.0182	3.7922		1.7722	4.2555	4.4772
H8	2.0325	3.3422	2.8156	3.9572	1.0071	4.4136	1.7722		4.4772	5.3162
H9	2.4766	2.0227	2.4025	3.5691	3.7922	1.0182	4.2555	4.4772		1.7722
H10	3.3422	2.0325	3.9572	2.8156	4.4136	1.0071	4.4772	5.3162	1.7722

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	122.310	C1	C2	N6	113.616
C1	N5	H7	118.023	C1	N5	H8	119.879
C2	C1	S3	122.310	C2	C1	N5	113.616
C2	N6	H9	118.023	C2	N6	H10	119.879
S3	C1	N5	124.074	S4	C2	N6	124.074
H7	N5	H8	122.098	H9	N6	H10	122.098

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: B97D3/aug-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	0.442
2	C	0.442
3	S	-0.414
4	S	-0.414
5	N	-0.139
6	N	-0.139
7	H	0.111
8	H	0.000
9	H	0.111
10	H	0.000

	x	y	z
x	16.936	2.713	0.000
y	2.713	16.393	0.000
z	0.000	0.000	8.725

<r²>	257.189
(<r²>)^1/2	16.037

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)