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	hartrees
Energy at 0K	-984.544047
Energy at 298.15K	-984.550137
HF Energy	-984.544047
Nuclear repulsion energy	337.339365

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3690	3560	0.00
2	A_g	3470	3349	0.00
3	A_g	1626	1569	0.00
4	A_g	1438	1387	0.00
5	A_g	1320	1274	0.00
6	A_g	943	910	0.00
7	A_g	677	653	0.00
8	A_g	412	398	0.00
9	A_g	333	321	0.00
10	A_u	673	649	11.16
11	A_u	535	517	246.09
12	A_u	392	378	47.33
13	A_u	50	49	9.30
14	B_g	731	706	0.00
15	B_g	664	641	0.00
16	B_g	506	488	0.00
17	B_u	3691	3562	202.63
18	B_u	3477	3355	224.68
19	B_u	1589	1534	474.13
20	B_u	1432	1382	250.98
21	B_u	1233	1190	118.94
22	B_u	867	837	54.76
23	B_u	454	438	0.85
24	B_u	280	270	30.12

Atom	x (Å)	y (Å)
C1	-0.049	0.765
C2	0.049	-0.765
S3	1.299	1.741
S4	-1.299	-1.741
N5	-1.299	1.215
N6	1.299	-1.215
H7	-2.055	0.536
H8	-1.474	2.206
H9	2.055	-0.536
H10	1.474	-2.206

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5323	1.6645	2.7996	1.3278	2.3946	2.0187	2.0266	2.4742	3.3383
C2	1.5323		2.7996	1.6645	2.3946	1.3278	2.4742	3.3383	2.0187	2.0266
S3	1.6645	2.7996		4.3438	2.6501	2.9555	3.5635	2.8115	2.3995	3.9506
S4	2.7996	1.6645	4.3438		2.9555	2.6501	2.3995	3.9506	3.5635	2.8115
N5	1.3278	2.3946	2.6501	2.9555		3.5562	1.0161	1.0066	3.7833	4.4031
N6	2.3946	1.3278	2.9555	2.6501	3.5562		3.7833	4.4031	1.0161	1.0066
H7	2.0187	2.4742	3.5635	2.3995	1.0161	3.7833		1.7677	4.2479	4.4694
H8	2.0266	3.3383	2.8115	3.9506	1.0066	4.4031	1.7677		4.4694	5.3061
H9	2.4742	2.0187	2.3995	3.5635	3.7833	1.0161	4.2479	4.4694		1.7677
H10	3.3383	2.0266	3.9506	2.8115	4.4031	1.0066	4.4694	5.3061	1.7677

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	122.215	C1	C2	N6	113.512
C1	N5	H7	118.308	C1	N5	H8	119.855
C2	C1	S3	122.215	C2	C1	N5	113.512
C2	N6	H9	118.308	C2	N6	H10	119.855
S3	C1	N5	124.274	S4	C2	N6	124.274
H7	N5	H8	121.837	H9	N6	H10	121.837

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: B3LYP/6-31G(2df,p)

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	0.295
2	C	0.295
3	S	-0.417
4	S	-0.417
5	N	-0.462
6	N	-0.462
7	H	0.295
8	H	0.289
9	H	0.295
10	H	0.289

	x	y	z
x	14.390	2.953	0.000
y	2.953	13.353	0.000
z	0.000	0.000	5.755

<r²>	256.141
(<r²>)^1/2	16.004

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)