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	hartrees
Energy at 0K	-224.881769
Energy at 298.15K	-224.883440
Nuclear repulsion energy	124.601115

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3070	2937	0.59
2	A₁	2399	2295	0.58
3	A₁	1464	1400	14.59
4	A₁	913	874	4.71
5	A₁	584	558	0.34
6	A₁	146	140	10.22
7	A₂	1253	1198	0.00
8	A₂	379	362	0.00
9	B₁	3114	2979	2.69
10	B₁	946	905	1.24
11	B₁	345	330	0.28
12	B₂	2394	2291	1.92
13	B₂	1357	1298	2.41
14	B₂	1002	959	6.40
15	B₂	376	359	0.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.837
C2	0.000	1.221	0.026
C3	0.000	-1.221	0.026
H4	0.883	0.000	1.489
H5	-0.883	0.000	1.489
N6	0.000	2.200	-0.594
N7	0.000	-2.200	-0.594

	C1	C2	C3	H4	H5	N6	N7
C1		1.4655	1.4655	1.0977	1.0977	2.6243	2.6243
C2	1.4655		2.4411	2.1001	2.1001	1.1590	3.4762
C3	1.4655	2.4411		2.1001	2.1001	3.4762	1.1590
H4	1.0977	2.1001	2.1001		1.7659	3.1557	3.1557
H5	1.0977	2.1001	2.1001	1.7659		3.1557	3.1557
N6	2.6243	1.1590	3.4762	3.1557	3.1557		4.3998
N7	2.6243	3.4762	1.1590	3.1557	3.1557	4.3998

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	178.723	C1	C3	N7	178.723
C2	C1	C3	112.789	C2	C1	H4	109.197
C2	C1	H5	109.197	C3	C1	H4	109.197
C3	C1	H5	109.197	H4	C1	H5	107.102

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: B3PW91/6-31G*

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	ESP
1	C	-0.460	-0.458
2	C	0.394	0.427
3	C	0.394	0.427
4	H	0.281	0.218
5	H	0.281	0.216
6	N	-0.445	-0.416
7	N	-0.445	-0.416

	x	y	z	Total
	0.000	0.000	3.744	3.744
CHELPG
AIM
ESP	0.006	0.000	3.842	3.842

<r²>	119.615
(<r²>)^1/2	10.937

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)