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	hartrees
Energy at 0K	-979.743997
Energy at 298.15K	-979.750449
HF Energy	-979.743997
Nuclear repulsion energy	337.471144

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3646	3463	0.00
2	A_g	3414	3242	0.00
3	A_g	1664	1580	0.00
4	A_g	1477	1403	0.00
5	A_g	1341	1274	0.00
6	A_g	945	898	0.00
7	A_g	675	641	0.00
8	A_g	424	403	0.00
9	A_g	345	328	0.00
10	A_u	769	730	520.73
11	A_u	667	633	24.89
12	A_u	408	387	31.40
13	A_u	70	66	13.00
14	B_g	797	757	0.00
15	B_g	685	650	0.00
16	B_g	668	635	0.00
17	B_u	3648	3464	205.55
18	B_u	3422	3249	247.03
19	B_u	1639	1557	480.39
20	B_u	1471	1397	296.90
21	B_u	1285	1220	127.52
22	B_u	890	845	57.95
23	B_u	466	443	2.88
24	B_u	296	281	28.86

Atom	x (Å)	y (Å)
C1	-0.052	0.767
C2	0.052	-0.767
S3	1.303	1.728
S4	-1.303	-1.728
N5	-1.303	1.216
N6	1.303	-1.216
H7	-2.065	0.532
H8	-1.483	2.212
H9	2.065	-0.532
H10	1.483	-2.212

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5382	1.6612	2.7911	1.3281	2.4017	2.0265	2.0331	2.4848	3.3518
C2	1.5382		2.7911	1.6612	2.4017	1.3281	2.4848	3.3518	2.0265	2.0331
S3	1.6612	2.7911		4.3282	2.6552	2.9438	3.5739	2.8272	2.3858	3.9444
S4	2.7911	1.6612	4.3282		2.9438	2.6552	2.3858	3.9444	3.5739	2.8272
N5	1.3281	2.4017	2.6552	2.9438		3.5635	1.0239	1.0127	3.7946	4.4168
N6	2.4017	1.3281	2.9438	2.6552	3.5635		3.7946	4.4168	1.0239	1.0127
H7	2.0265	2.4848	3.5739	2.3858	1.0239	3.7946		1.7778	4.2657	4.4858
H8	2.0331	3.3518	2.8272	3.9444	1.0127	4.4168	1.7778		4.4858	5.3263
H9	2.4848	2.0265	2.3858	3.5739	3.7946	1.0239	4.2657	4.4858		1.7778
H10	3.3518	2.0331	3.9444	2.8272	4.4168	1.0127	4.4858	5.3263	1.7778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	121.428	C1	C2	N6	113.636
C1	N5	H7	118.422	C1	N5	H8	119.975
C2	C1	S3	121.428	C2	C1	N5	113.636
C2	N6	H9	118.422	C2	N6	H10	119.975
S3	C1	N5	124.935	S4	C2	N6	124.935
H7	N5	H8	121.603	H9	N6	H10	121.603

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: mPW1PW91/3-21G*

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	0.123
2	C	0.123
3	S	-0.113
4	S	-0.113
5	N	-0.761
6	N	-0.761
7	H	0.381
8	H	0.370
9	H	0.381
10	H	0.370

	x	y	z
x	13.255	3.155	0.000
y	3.155	11.469	0.000
z	0.000	0.000	3.663

<r²>	255.394
(<r²>)^1/2	15.981

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: mPW1PW91/3-21G*

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)