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	hartrees
Energy at 0K	-226.057702
Energy at 298.15K	-226.063659
HF Energy	-226.057702
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3328	3328	9.11
2	A'	3295	3295	6.01
3	A'	3117	3117	1.57
4	A'	1630	1630	32.79
5	A'	1549	1549	9.72
6	A'	1455	1455	40.59
7	A'	1332	1332	24.45
8	A'	1310	1310	7.58
9	A'	1289	1289	10.89
10	A'	1032	1032	51.13
11	A'	1001	1001	15.38
12	A'	957	957	4.43
13	A'	882	882	16.23
14	A'	878	878	1.96
15	A"	3177	3177	3.07
16	A"	1169	1169	0.08
17	A"	1028	1028	19.58
18	A"	969	969	0.59
19	A"	782	782	16.11
20	A"	581	581	25.09
21	A"	395	395	11.88

Atom	x (Å)	y (Å)	z (Å)
N1	-1.206	0.360	0.000
C2	0.000	1.164	0.000
N3	1.124	0.509	0.000
C4	0.740	-0.920	0.000
C5	-0.774	-0.872	0.000
H6	-0.075	2.240	0.000
H7	1.149	-1.418	0.885
H8	1.149	-1.418	-0.885
H9	-1.447	-1.719	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4489	2.3342	2.3288	1.3061	2.1939	3.0810	3.0810	2.0936
C2	1.4489		1.3004	2.2108	2.1780	1.0792	2.9613	2.9613	3.2257
N3	2.3342	1.3004		1.4796	2.3470	2.1056	2.1208	2.1208	3.4019
C4	2.3288	2.2108	1.4796		1.5141	3.2634	1.0951	1.0951	2.3280
C5	1.3061	2.1780	2.3470	1.5141		3.1901	2.1861	2.1861	1.0819
H6	2.1939	1.0792	2.1056	3.2634	3.1901		3.9580	3.9580	4.1906
H7	3.0810	2.9613	2.1208	1.0951	2.1861	3.9580		1.7699	2.7593
H8	3.0810	2.9613	2.1208	1.0951	2.1861	3.9580	1.7699		2.7593
H9	2.0936	3.2257	3.4019	2.3280	1.0819	4.1906	2.7593	2.7593

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	116.104	N1	C2	H6	119.695
N1	C5	C4	111.113	N1	C5	H9	122.215
C2	N1	C5	104.357	C2	N3	C4	105.178
N3	C2	H6	124.201	N3	C4	C5	103.247
N3	C4	H7	110.019	N3	C4	H8	110.019
C4	C5	H9	126.672	C5	C4	H7	112.843
C5	C4	H8	112.843	H7	C4	H8	107.816

All results from a given calculation for C₃H₄N₂ (4H-Imidazole)

using model chemistry: wB97X-D/LANL2DZ

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	N	-0.125
2	C	-0.185
3	N	-0.086
4	C	-0.480
5	C	-0.159
6	H	0.257
7	H	0.264
8	H	0.264
9	H	0.251

	x	y	z	Total
	0.163	-2.474	0.000	2.479
CHELPG
AIM
ESP

	x	y	z
x	6.126	-0.395	0.000
y	-0.395	7.145	0.000
z	0.000	0.000	3.450

<r²>	83.188
(<r²>)^1/2	9.121

All results from a given calculation for C3H4N2 (4H-Imidazole)

using model chemistry: wB97X-D/LANL2DZ

States and conformations

All results from a given calculation for C₃H₄N₂ (4H-Imidazole)