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	hartrees
Energy at 0K	-223.693416
Energy at 298.15K	-223.695362
Nuclear repulsion energy	126.171324

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3246	2936	0.01
2	A₁	2622	2371	1.85
3	A₁	1589	1437	11.72
4	A₁	968	875	9.81
5	A₁	641	580	1.83
6	A₁	167	151	13.36
7	A₂	1371	1240	0.00
8	A₂	425	385	0.00
9	B₁	3291	2977	0.50
10	B₁	1043	943	0.17
11	B₁	387	350	1.13
12	B₂	2620	2370	5.95
13	B₂	1485	1343	8.08
14	B₂	1048	948	19.08
15	B₂	426	385	1.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.836
C2	0.000	1.220	0.018
C3	0.000	-1.220	0.018
H4	0.875	0.000	1.472
H5	-0.875	0.000	1.472
N6	0.000	2.173	-0.584
N7	0.000	-2.173	-0.584

	C1	C2	C3	H4	H5	N6	N7
C1		1.4689	1.4689	1.0819	1.0819	2.5958	2.5958
C2	1.4689		2.4409	2.0901	2.0901	1.1271	3.4464
C3	1.4689	2.4409		2.0901	2.0901	3.4464	1.1271
H4	1.0819	2.0901	2.0901		1.7499	3.1171	3.1171
H5	1.0819	2.0901	2.0901	1.7499		3.1171	3.1171
N6	2.5958	1.1271	3.4464	3.1171	3.1171		4.3457
N7	2.5958	3.4464	1.1271	3.1171	3.1171	4.3457

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	178.519	C1	C3	N7	178.519
C2	C1	C3	112.377	C2	C1	H4	109.106
C2	C1	H5	109.106	C3	C1	H4	109.106
C3	C1	H5	109.106	H4	C1	H5	107.942

All results from a given calculation for C₃H₂N₂ (Malononitrile)

using model chemistry: HF/6-311G*

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	CHELPG	ESP
1	C	-0.427	0.065	-0.353
2	C	0.194	0.335	0.443
3	C	0.194	0.335	0.443
4	H	0.320	0.080	0.196
5	H	0.320	0.080	0.194
6	N	-0.301	-0.447	-0.462
7	N	-0.301	-0.447	-0.462

	x	y	z	Total
	0.000	0.000	4.011	4.011
CHELPG
AIM
ESP	0.008	0.000	4.135	4.135

<r²>	118.258
(<r²>)^1/2	10.875

All results from a given calculation for C3H2N2 (Malononitrile)

using model chemistry: HF/6-311G*

States and conformations

All results from a given calculation for C₃H₂N₂ (Malononitrile)