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	hartrees
Energy at 0K	-983.993018
Energy at 298.15K	-983.999128
HF Energy	-983.993018
Nuclear repulsion energy	337.839043

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3719	3534	0.00
2	A_g	3504	3330	0.00
3	A_g	1671	1588	0.00
4	A_g	1471	1398	0.00
5	A_g	1353	1286	0.00
6	A_g	967	919	0.00
7	A_g	691	657	0.00
8	A_g	421	400	0.00
9	A_g	340	323	0.00
10	A_u	677	643	16.55
11	A_u	536	510	367.72
12	A_u	391	371	52.03
13	A_u	49	47	8.86
14	B_g	729	693	0.00
15	B_g	666	633	0.00
16	B_g	508	483	0.00
17	B_u	3721	3536	214.26
18	B_u	3510	3336	230.52
19	B_u	1629	1548	552.77
20	B_u	1470	1397	235.84
21	B_u	1252	1190	136.70
22	B_u	888	844	60.02
23	B_u	461	438	1.13
24	B_u	286	272	29.40

Atom	x (Å)	y (Å)
C1	-0.049	0.763
C2	0.049	-0.763
S3	1.296	1.740
S4	-1.296	-1.740
N5	-1.296	1.210
N6	1.296	-1.210
H7	-2.057	0.534
H8	-1.474	2.203
H9	2.057	-0.534
H10	1.474	-2.203

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5288	1.6620	2.7961	1.3250	2.3874	2.0212	2.0259	2.4727	3.3335
C2	1.5288		2.7961	1.6620	2.3874	1.3250	2.4727	3.3335	2.0212	2.0259
S3	1.6620	2.7961		4.3387	2.6456	2.9495	3.5632	2.8083	2.3972	3.9464
S4	2.7961	1.6620	4.3387		2.9495	2.6456	2.3972	3.9464	3.5632	2.8083
N5	1.3250	2.3874	2.6456	2.9495		3.5460	1.0179	1.0086	3.7791	4.3952
N6	2.3874	1.3250	2.9495	2.6456	3.5460		3.7791	4.3952	1.0179	1.0086
H7	2.0212	2.4727	3.5632	2.3972	1.0179	3.7791		1.7680	4.2500	4.4669
H8	2.0259	3.3335	2.8083	3.9464	1.0086	4.3952	1.7680		4.4669	5.3006
H9	2.4727	2.0212	2.3972	3.5632	3.7791	1.0179	4.2500	4.4669		1.7680
H10	3.3335	2.0259	3.9464	2.8083	4.3952	1.0086	4.4669	5.3006	1.7680

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	122.343	C1	C2	N6	113.370
C1	N5	H7	118.652	C1	N5	H8	119.870
C2	C1	S3	122.343	C2	C1	N5	113.370
C2	N6	H9	118.652	C2	N6	H10	119.870
S3	C1	N5	124.286	S4	C2	N6	124.286
H7	N5	H8	121.479	H9	N6	H10	121.479

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: PBE1PBE/6-31G*

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	0.124
2	C	0.124
3	S	-0.202
4	S	-0.202
5	N	-0.710
6	N	-0.710
7	H	0.397
8	H	0.390
9	H	0.397
10	H	0.390

	x	y	z
x	13.986	3.168	0.000
y	3.168	12.374	0.000
z	0.000	0.000	4.533

<r²>	255.476
(<r²>)^1/2	15.984

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: PBE1PBE/6-31G*

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)