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	hartrees
Energy at 0K	-224.819099
Energy at 298.15K	-224.820793
Nuclear repulsion energy	124.319741

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3074	2932	0.39
2	A₁	2361	2252	0.62
3	A₁	1491	1422	23.48
4	A₁	913	871	7.00
5	A₁	589	562	0.00
6	A₁	148	141	8.69
7	A₂	1275	1216	0.00
8	A₂	378	360	0.00
9	B₁	3119	2975	2.29
10	B₁	973	928	0.70
11	B₁	344	328	0.15
12	B₂	2358	2249	2.60
13	B₂	1381	1317	0.08
14	B₂	1020	973	10.05
15	B₂	369	352	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.833
C2	0.000	1.220	0.028
C3	0.000	-1.220	0.028
H4	0.879	0.000	1.488
H5	-0.879	0.000	1.488
N6	0.000	2.208	-0.594
N7	0.000	-2.208	-0.594

	C1	C2	C3	H4	H5	N6	N7
C1		1.4614	1.4614	1.0964	1.0964	2.6290	2.6290
C2	1.4614		2.4406	2.0956	2.0956	1.1677	3.4848
C3	1.4614	2.4406		2.0956	2.0956	3.4848	1.1677
H4	1.0964	2.0956	2.0956		1.7579	3.1596	3.1596
H5	1.0964	2.0956	2.0956	1.7579		3.1596	3.1596
N6	2.6290	1.1677	3.4848	3.1596	3.1596		4.4169
N7	2.6290	3.4848	1.1677	3.1596	3.1596	4.4169

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	178.818	C1	C3	N7	178.818
C2	C1	C3	113.238	C2	C1	H4	109.201
C2	C1	H5	109.201	C3	C1	H4	109.201
C3	C1	H5	109.201	H4	C1	H5	106.584

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: B1B95/6-31G

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	-0.379
2	C	0.163
3	C	0.163
4	H	0.273
5	H	0.273
6	N	-0.246
7	N	-0.246

	x	y	z	Total
	0.000	0.000	3.789	3.789
CHELPG
AIM
ESP

<r²>	121.077
(<r²>)^1/2	11.003

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: B1B95/6-31G

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)