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	hartrees
Energy at 0K	-983.006293
Energy at 298.15K	-983.012337
HF Energy	-982.064822
Nuclear repulsion energy	336.199536

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3696	3582	0.00
2	A_g	3481	3374	0.00
3	A_g	1629	1579	0.00
4	A_g	1432	1388	0.00
5	A_g	1336	1295	0.00
6	A_g	967	937	0.00
7	A_g	684	663	0.00
8	A_g	416	403	0.00
9	A_g	338	328	0.00
10	A_u	658	638	3.38
11	A_u	489	474	224.88
12	A_u	390	378	51.13
13	A_u	43	42	6.45
14	B_g	705	683	0.00
15	B_g	651	631	0.00
16	B_g	474	460	0.00
17	B_u	3698	3584	223.20
18	B_u	3488	3380	247.07
19	B_u	1589	1540	487.30
20	B_u	1432	1388	340.78
21	B_u	1228	1190	83.36
22	B_u	898	870	28.56
23	B_u	450	436	0.45
24	B_u	282	274	24.12

Atom	x (Å)	y (Å)
C1	-0.045	0.763
C2	0.045	-0.763
S3	1.307	1.738
S4	-1.307	-1.738
N5	-1.307	1.221
N6	1.307	-1.221
H7	-2.066	0.539
H8	-1.478	2.218
H9	2.066	-0.539
H10	1.478	-2.218

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5296	1.6674	2.8020	1.3422	2.4013	2.0333	2.0414	2.4809	3.3481
C2	1.5296		2.8020	1.6674	2.4013	1.3422	2.4809	3.3481	2.0333	2.0414
S3	1.6674	2.8020		4.3501	2.6656	2.9588	3.5805	2.8262	2.4002	3.9600
S4	2.8020	1.6674	4.3501		2.9588	2.6656	2.4002	3.9600	3.5805	2.8262
N5	1.3422	2.4013	2.6656	2.9588		3.5771	1.0201	1.0120	3.8048	4.4250
N6	2.4013	1.3422	2.9588	2.6656	3.5771		3.8048	4.4250	1.0201	1.0120
H7	2.0333	2.4809	3.5805	2.4002	1.0201	3.8048		1.7794	4.2707	4.4900
H8	2.0414	3.3481	2.8262	3.9600	1.0120	4.4250	1.7794		4.4900	5.3305
H9	2.4809	2.0333	2.4002	3.5805	3.8048	1.0201	4.2707	4.4900		1.7794
H10	3.3481	2.0414	3.9600	2.8262	4.4250	1.0120	4.4900	5.3305	1.7794

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	122.373	C1	C2	N6	113.311
C1	N5	H7	118.158	C1	N5	H8	119.598
C2	C1	S3	122.373	C2	C1	N5	113.311
C2	N6	H9	118.158	C2	N6	H10	119.598
S3	C1	N5	124.316	S4	C2	N6	124.316
H7	N5	H8	122.244	H9	N6	H10	122.244

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: MP2=FULL/aug-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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All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: MP2=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)