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	hartrees
Energy at 0K	-224.922708
Energy at 298.15K	-224.924390
Nuclear repulsion energy	124.808659

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3088	2939	1.43
2	A₁	2412	2296	0.77
3	A₁	1448	1378	16.19
4	A₁	917	872	5.99
5	A₁	586	558	0.14
6	A₁	147	139	10.73
7	A₂	1247	1186	0.00
8	A₂	378	360	0.00
9	B₁	3137	2986	5.43
10	B₁	936	891	0.38
11	B₁	342	326	0.08
12	B₂	2408	2292	3.62
13	B₂	1350	1285	3.26
14	B₂	1007	958	6.83
15	B₂	375	356	0.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.834
C2	0.000	1.219	0.024
C3	0.000	-1.219	0.024
H4	0.883	0.000	1.482
H5	-0.883	0.000	1.482
N6	0.000	2.200	-0.590
N7	0.000	-2.200	-0.590

	C1	C2	C3	H4	H5	N6	N7
C1		1.4633	1.4633	1.0951	1.0951	2.6198	2.6198
C2	1.4633		2.4380	2.0952	2.0952	1.1567	3.4732
C3	1.4633	2.4380		2.0952	2.0952	3.4732	1.1567
H4	1.0951	2.0952	2.0952		1.7652	3.1476	3.1476
H5	1.0951	2.0952	2.0952	1.7652		3.1476	3.1476
N6	2.6198	1.1567	3.4732	3.1476	3.1476		4.3991
N7	2.6198	3.4732	1.1567	3.1476	3.1476	4.3991

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	178.452	C1	C3	N7	178.452
C2	C1	C3	112.828	C2	C1	H4	109.114
C2	C1	H5	109.114	C3	C1	H4	109.114
C3	C1	H5	109.114	H4	C1	H5	107.412

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: mPW1PW91/6-31+G**

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	-0.244
2	C	0.270
3	C	0.270
4	H	0.263
5	H	0.263
6	N	-0.411
7	N	-0.411

	x	y	z	Total
	0.000	0.000	3.916	3.916
CHELPG
AIM
ESP

<r²>	119.814
(<r²>)^1/2	10.946

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: mPW1PW91/6-31+G**

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)