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	hartrees
Energy at 0K	-984.225405
Energy at 298.15K	-984.231481
HF Energy	-983.866066
Nuclear repulsion energy	337.779325

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3694	3544	0.00
2	A_g	3478	3337	0.00
3	A_g	1628	1562	0.00
4	A_g	1435	1376	0.00
5	A_g	1329	1275	0.00
6	A_g	951	912	0.00
7	A_g	678	650	0.00
8	A_g	416	399	0.00
9	A_g	335	321	0.00
10	A_u	671	644	5.78
11	A_u	509	488	224.39
12	A_u	389	373	61.23
13	A_u	46	44	7.40
14	B_g	721	692	0.00
15	B_g	663	636	0.00
16	B_g	481	461	0.00
17	B_u	3696	3546	210.31
18	B_u	3485	3343	233.30
19	B_u	1594	1530	455.59
20	B_u	1426	1368	294.59
21	B_u	1240	1190	102.30
22	B_u	873	838	44.20
23	B_u	454	435	0.65
24	B_u	284	272	27.40

Atom	x (Å)	y (Å)
C1	-0.048	0.763
C2	0.048	-0.763
S3	1.298	1.737
S4	-1.298	-1.737
N5	-1.298	1.212
N6	1.298	-1.212
H7	-2.050	0.533
H8	-1.472	2.201
H9	2.050	-0.533
H10	1.472	-2.201

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5283	1.6627	2.7951	1.3282	2.3900	2.0150	2.0236	2.4663	3.3307
C2	1.5283		2.7951	1.6627	2.3900	1.3282	2.4663	3.3307	2.0150	2.0236
S3	1.6627	2.7951		4.3381	2.6496	2.9491	3.5590	2.8090	2.3912	3.9420
S4	2.7951	1.6627	4.3381		2.9491	2.6496	2.3912	3.9420	3.5590	2.8090
N5	1.3282	2.3900	2.6496	2.9491		3.5520	1.0132	1.0042	3.7758	4.3955
N6	2.3900	1.3282	2.9491	2.6496	3.5520		3.7758	4.3955	1.0132	1.0042
H7	2.0150	2.4663	3.5590	2.3912	1.0132	3.7758		1.7656	4.2367	4.4585
H8	2.0236	3.3307	2.8090	3.9420	1.0042	4.3955	1.7656		4.4585	5.2954
H9	2.4663	2.0150	2.3912	3.5590	3.7758	1.0132	4.2367	4.4585		1.7656
H10	3.3307	2.0236	3.9420	2.8090	4.3955	1.0042	4.4585	5.2954	1.7656

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	122.256	C1	C2	N6	113.399
C1	N5	H7	118.147	C1	N5	H8	119.714
C2	C1	S3	122.256	C2	C1	N5	113.399
C2	N6	H9	118.147	C2	N6	H10	119.714
S3	C1	N5	124.345	S4	C2	N6	124.345
H7	N5	H8	122.139	H9	N6	H10	122.139

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: B2PLYP/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	0.070
2	C	0.070
3	S	-0.296
4	S	-0.296
5	N	-0.136
6	N	-0.136
7	H	0.181
8	H	0.179
9	H	0.181
10	H	0.179

	x	y	z
x	15.298	2.927	0.000
y	2.927	13.752	0.000
z	0.000	0.000	6.052

<r²>	255.825
(<r²>)^1/2	15.995

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)