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	hartrees
Energy at 0K	-984.423564
Energy at 298.15K	-984.429700
HF Energy	-984.423564
Nuclear repulsion energy	337.406511

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3696	3696	0.00
2	A_g	3455	3455	0.00
3	A_g	1646	1646	0.00
4	A_g	1434	1434	0.00
5	A_g	1352	1352	0.00
6	A_g	967	967	0.00
7	A_g	689	689	0.00
8	A_g	415	415	0.00
9	A_g	334	334	0.00
10	A_u	667	667	0.41
11	A_u	535	535	285.40
12	A_u	394	394	47.32
13	A_u	53	53	10.10
14	B_g	724	724	0.00
15	B_g	657	657	0.00
16	B_g	506	506	0.00
17	B_u	3697	3697	244.82
18	B_u	3464	3464	276.99
19	B_u	1594	1594	638.02
20	B_u	1445	1445	202.03
21	B_u	1236	1236	112.15
22	B_u	894	894	59.42
23	B_u	458	458	0.83
24	B_u	284	284	28.32

Atom	x (Å)	y (Å)
C1	-0.050	0.766
C2	0.050	-0.766
S3	1.298	1.741
S4	-1.298	-1.741
N5	-1.298	1.213
N6	1.298	-1.213
H7	-2.058	0.533
H8	-1.464	2.211
H9	2.058	-0.533
H10	1.464	-2.211

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5353	1.6629	2.8004	1.3260	2.3945	2.0222	2.0224	2.4762	3.3401
C2	1.5353		2.8004	1.6629	2.3945	1.3260	2.4762	3.3401	2.0222	2.0224
S3	1.6629	2.8004		4.3426	2.6486	2.9542	3.5667	2.8017	2.3980	3.9557
S4	2.8004	1.6629	4.3426		2.9542	2.6486	2.3980	3.9557	3.5667	2.8017
N5	1.3260	2.3945	2.6486	2.9542		3.5534	1.0202	1.0117	3.7835	4.3997
N6	2.3945	1.3260	2.9542	2.6486	3.5534		3.7835	4.3997	1.0202	1.0117
H7	2.0222	2.4762	3.5667	2.3980	1.0202	3.7835		1.7801	4.2527	4.4656
H8	2.0224	3.3401	2.8017	3.9557	1.0117	4.3997	1.7801		4.4656	5.3043
H9	2.4762	2.0222	2.3980	3.5667	3.7835	1.0202	4.2527	4.4656		1.7801
H10	3.3401	2.0224	3.9557	2.8017	4.3997	1.0117	4.4656	5.3043	1.7801

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	122.185	C1	C2	N6	113.419
C1	N5	H7	118.480	C1	N5	H8	119.182
C2	C1	S3	122.185	C2	C1	N5	113.419
C2	N6	H9	118.480	C2	N6	H10	119.182
S3	C1	N5	124.395	S4	C2	N6	124.395
H7	N5	H8	122.338	H9	N6	H10	122.338

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: M06-2X/cc-pVDZ

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	-0.024
2	C	-0.024
3	S	-0.226
4	S	-0.226
5	N	-0.020
6	N	-0.020
7	H	0.136
8	H	0.134
9	H	0.136
10	H	0.134

	x	y	z
x	14.053	2.920	0.000
y	2.920	11.912	0.000
z	0.000	0.000	4.314

<r²>	255.867
(<r²>)^1/2	15.996

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: M06-2X/cc-pVDZ

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)