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	hartrees
Energy at 0K	-979.587890
Energy at 298.15K	-979.594216
HF Energy	-979.587890
Nuclear repulsion energy	332.774595

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3587	3475	0.00
2	A_g	3343	3239	0.00
3	A_g	1648	1596	0.00
4	A_g	1456	1411	0.00
5	A_g	1327	1286	0.00
6	A_g	917	888	0.00
7	A_g	658	637	0.00
8	A_g	411	398	0.00
9	A_g	332	322	0.00
10	A_u	747	723	488.64
11	A_u	659	639	41.51
12	A_u	395	383	30.05
13	A_u	70	67	15.37
14	B_g	775	750	0.00
15	B_g	674	653	0.00
16	B_g	658	638	0.00
17	B_u	3588	3476	188.63
18	B_u	3350	3246	216.01
19	B_u	1625	1574	430.10
20	B_u	1446	1401	209.93
21	B_u	1262	1223	111.86
22	B_u	808	782	55.52
23	B_u	441	427	3.81
24	B_u	291	282	29.07

Atom	x (Å)	y (Å)
C1	-0.068	0.756
C2	0.068	-0.756
S3	1.322	1.771
S4	-1.322	-1.771
N5	-1.322	1.203
N6	1.322	-1.203
H7	-2.086	0.513
H8	-1.506	2.203
H9	2.086	-0.513
H10	1.506	-2.203

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5187	1.7210	2.8213	1.3310	2.4019	2.0328	2.0401	2.5001	3.3522
C2	1.5187		2.8213	1.7210	2.4019	1.3310	2.5001	3.3522	2.0328	2.0401
S3	1.7210	2.8213		4.4200	2.7043	2.9736	3.6331	2.8611	2.4081	3.9785
S4	2.8213	1.7210	4.4200		2.9736	2.7043	2.4081	3.9785	3.6331	2.8611
N5	1.3310	2.4019	2.7043	2.9736		3.5742	1.0296	1.0175	3.8154	4.4270
N6	2.4019	1.3310	2.9736	2.7043	3.5742		3.8154	4.4270	1.0296	1.0175
H7	2.0328	2.5001	3.6331	2.4081	1.0296	3.8154		1.7874	4.2964	4.5035
H8	2.0401	3.3522	2.8611	3.9785	1.0175	4.4270	1.7874		4.5035	5.3378
H9	2.5001	2.0328	2.4081	3.6331	3.8154	1.0296	4.2964	4.5035		1.7874
H10	3.3522	2.0401	3.9785	2.8611	4.4270	1.0175	4.5035	5.3378	1.7874

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	120.990	C1	C2	N6	114.732
C1	N5	H7	118.329	C1	N5	H8	120.028
C2	C1	S3	120.990	C2	C1	N5	114.732
C2	N6	H9	118.329	C2	N6	H10	120.028
S3	C1	N5	124.279	S4	C2	N6	124.279
H7	N5	H8	121.643	H9	N6	H10	121.643

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: TPSSh/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	-0.063
2	C	-0.063
3	S	0.031
4	S	0.031
5	N	-0.706
6	N	-0.706
7	H	0.372
8	H	0.365
9	H	0.372
10	H	0.365

	x	y	z
x	13.423	3.543	0.000
y	3.543	11.864	0.000
z	0.000	0.000	3.240

<r²>	262.680
(<r²>)^1/2	16.207

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: TPSSh/3-21G

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)