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	hartrees
Energy at 0K	-224.706747
Energy at 298.15K	-224.708321
HF Energy	-224.706747
Nuclear repulsion energy	123.735177

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2984	2935	0.34
2	A₁	2304	2266	0.21
3	A₁	1417	1394	14.21
4	A₁	887	872	3.59
5	A₁	565	555	0.11
6	A₁	140	137	8.92
7	A₂	1209	1189	0.00
8	A₂	363	357	0.00
9	B₁	3023	2973	2.13
10	B₁	912	897	1.22
11	B₁	333	327	0.08
12	B₂	2298	2260	0.99
13	B₂	1305	1283	1.96
14	B₂	973	957	3.71
15	B₂	361	355	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.843
C2	0.000	1.225	0.030
C3	0.000	-1.225	0.030
H4	0.888	0.000	1.503
H5	-0.888	0.000	1.503
N6	0.000	2.212	-0.601
N7	0.000	-2.212	-0.601

	C1	C2	C3	H4	H5	N6	N7
C1		1.4704	1.4704	1.1066	1.1066	2.6420	2.6420
C2	1.4704		2.4506	2.1119	2.1119	1.1717	3.4952
C3	1.4704	2.4506		2.1119	2.1119	3.4952	1.1717
H4	1.1066	2.1119	2.1119		1.7765	3.1798	3.1798
H5	1.1066	2.1119	2.1119	1.7765		3.1798	3.1798
N6	2.6420	1.1717	3.4952	3.1798	3.1798		4.4248
N7	2.6420	3.4952	1.1717	3.1798	3.1798	4.4248

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	179.038	C1	C3	N7	179.038
C2	C1	C3	112.880	C2	C1	H4	109.252
C2	C1	H5	109.252	C3	C1	H4	109.252
C3	C1	H5	109.252	H4	C1	H5	106.769

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: PBEPBEultrafine/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	-0.457
2	C	0.389
3	C	0.389
4	H	0.265
5	H	0.265
6	N	-0.426
7	N	-0.426

	x	y	z	Total
	0.000	0.000	3.642	3.642
CHELPG
AIM
ESP

	x	y	z
x	3.372	0.000	0.000
y	0.000	7.541	0.003
z	0.000	0.003	4.756

<r²>	121.450
(<r²>)^1/2	11.020

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)