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	hartrees
Energy at 0K	-984.644964
Energy at 298.15K	-984.651127
HF Energy	-984.644964
Nuclear repulsion energy	339.881048

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3710	3556	0.00
2	A_g	3478	3334	0.00
3	A_g	1632	1565	0.00
4	A_g	1440	1380	0.00
5	A_g	1339	1283	0.00
6	A_g	959	919	0.00
7	A_g	688	659	0.00
8	A_g	413	396	0.00
9	A_g	335	321	0.00
10	A_u	680	652	10.93
11	A_u	544	521	208.60
12	A_u	393	377	50.76
13	A_u	50	48	7.49
14	B_g	735	704	0.00
15	B_g	671	643	0.00
16	B_g	519	497	0.00
17	B_u	3712	3558	210.95
18	B_u	3486	3341	245.36
19	B_u	1595	1529	518.16
20	B_u	1439	1379	299.48
21	B_u	1238	1186	123.47
22	B_u	888	851	50.99
23	B_u	449	431	0.94
24	B_u	286	274	27.11

Atom	x (Å)	y (Å)
C1	-0.049	0.759
C2	0.049	-0.759
S3	1.292	1.723
S4	-1.292	-1.723
N5	-1.292	1.203
N6	1.292	-1.203
H7	-2.038	0.518
H8	-1.472	2.188
H9	2.038	-0.518
H10	1.472	-2.188

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5217	1.6517	2.7763	1.3195	2.3765	2.0036	2.0166	2.4472	3.3170
C2	1.5217		2.7763	1.6517	2.3765	1.3195	2.4472	3.3170	2.0036	2.0166
S3	1.6517	2.7763		4.3077	2.6361	2.9258	3.5417	2.8030	2.3623	3.9157
S4	2.7763	1.6517	4.3077		2.9258	2.6361	2.3623	3.9157	3.5417	2.8030
N5	1.3195	2.3765	2.6361	2.9258		3.5302	1.0126	1.0020	3.7485	4.3747
N6	2.3765	1.3195	2.9258	2.6361	3.5302		3.7485	4.3747	1.0126	1.0020
H7	2.0036	2.4472	3.5417	2.3623	1.0126	3.7485		1.7636	4.2061	4.4325
H8	2.0166	3.3170	2.8030	3.9157	1.0020	4.3747	1.7636		4.4325	5.2747
H9	2.4472	2.0036	2.3623	3.5417	3.7485	1.0126	4.2061	4.4325		1.7636
H10	3.3170	2.0166	3.9157	2.8030	4.3747	1.0020	4.4325	5.2747	1.7636

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	121.999	C1	C2	N6	113.335
C1	N5	H7	117.842	C1	N5	H8	119.979
C2	C1	S3	121.999	C2	C1	N5	113.335
C2	N6	H9	117.842	C2	N6	H10	119.979
S3	C1	N5	124.666	S4	C2	N6	124.666
H7	N5	H8	122.179	H9	N6	H10	122.179

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: B1B95/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	0.469
2	C	0.469
3	S	-0.413
4	S	-0.413
5	N	-0.311
6	N	-0.311
7	H	0.159
8	H	0.097
9	H	0.159
10	H	0.097

	x	y	z
x	16.279	2.679	0.000
y	2.679	15.266	0.000
z	0.000	0.000	8.391

<r²>	252.749
(<r²>)^1/2	15.898

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: B1B95/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)