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	hartrees
Energy at 0K	-984.107072
Energy at 298.15K	-984.113001
HF Energy	-983.812595
Nuclear repulsion energy	336.625615

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3717	3717	0.00
2	A_g	3536	3536	0.00
3	A_g	1674	1674	0.00
4	A_g	1456	1456	0.00
5	A_g	1341	1341	0.00
6	A_g	955	955	0.00
7	A_g	678	678	0.00
8	A_g	420	420	0.00
9	A_g	335	335	0.00
10	A_u	654	654	3.97
11	A_u	482	482	393.19
12	A_u	384	384	60.60
13	A_u	20	20	7.40
14	B_g	694	694	0.00
15	B_g	647	647	0.00
16	B_g	453	453	0.00
17	B_u	3718	3718	170.58
18	B_u	3540	3540	212.04
19	B_u	1646	1646	428.81
20	B_u	1435	1435	329.56
21	B_u	1253	1253	139.34
22	B_u	874	874	56.88
23	B_u	463	463	1.09
24	B_u	280	280	24.18

Atom	x (Å)	y (Å)
C1	-0.047	0.765
C2	0.047	-0.765
S3	1.298	1.749
S4	-1.298	-1.749
N5	-1.298	1.220
N6	1.298	-1.220
H7	-2.066	0.561
H8	-1.468	2.211
H9	2.066	-0.561
H10	1.468	-2.211

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5335	1.6666	2.8085	1.3312	2.3978	2.0298	2.0273	2.4951	3.3397
C2	1.5335		2.8085	1.6666	2.3978	1.3312	2.4951	3.3397	2.0298	2.0273
S3	1.6666	2.8085		4.3564	2.6500	2.9686	3.5683	2.8051	2.4343	3.9634
S4	2.8085	1.6666	4.3564		2.9686	2.6500	2.4343	3.9634	3.5683	2.8051
N5	1.3312	2.3978	2.6500	2.9686		3.5626	1.0119	1.0057	3.8068	4.4071
N6	2.3978	1.3312	2.9686	2.6500	3.5626		3.8068	4.4071	1.0119	1.0057
H7	2.0298	2.4951	3.5683	2.4343	1.0119	3.8068		1.7548	4.2825	4.4920
H8	2.0273	3.3397	2.8051	3.9634	1.0057	4.4071	1.7548		4.4920	5.3080
H9	2.4951	2.0298	2.4343	3.5683	3.8068	1.0119	4.2825	4.4920		1.7548
H10	3.3397	2.0273	3.9634	2.8051	4.4071	1.0057	4.4920	5.3080	1.7548

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	122.661	C1	C2	N6	113.465
C1	N5	H7	119.438	C1	N5	H8	119.695
C2	C1	S3	122.661	C2	C1	N5	113.465
C2	N6	H9	119.438	C2	N6	H10	119.695
S3	C1	N5	123.875	S4	C2	N6	123.875
H7	N5	H8	120.867	H9	N6	H10	120.867

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: B2PLYP/6-311G*

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	0.092
2	C	0.092
3	S	-0.165
4	S	-0.165
5	N	-0.723
6	N	-0.723
7	H	0.404
8	H	0.392
9	H	0.404
10	H	0.392

	x	y	z
x	15.032	3.524	0.000
y	3.524	13.570	0.000
z	0.000	0.000	4.473

<r²>	258.166
(<r²>)^1/2	16.068

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: B2PLYP/6-311G*

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)