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	hartrees
Energy at 0K	-226.075388
Energy at 298.15K	-226.070590
HF Energy	-226.205016
Nuclear repulsion energy	160.682703

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3211	3099	13.68
2	A'	3192	3080	9.67
3	A'	3035	2929	2.17
4	A'	1657	1599	44.11
5	A'	1558	1504	11.24
6	A'	1400	1351	17.55
7	A'	1324	1278	25.30
8	A'	1304	1258	4.46
9	A'	1258	1214	7.55
10	A'	1036	1000	57.31
11	A'	996	961	11.02
12	A'	938	905	4.15
13	A'	882	851	2.50
14	A'	879	848	14.85
15	A"	3066	2959	1.43
16	A"	1157	1117	0.43
17	A"	1008	973	8.99
18	A"	969	935	1.55
19	A"	753	727	4.13
20	A"	568	548	20.14
21	A"	374	361	6.36

Atom	x (Å)	y (Å)	z (Å)
N1	-1.199	0.357	0.000
C2	0.000	1.135	0.000
N3	1.117	0.506	0.000
C4	0.733	-0.900	0.000
C5	-0.767	-0.855	0.000
H6	-0.077	2.217	0.000
H7	1.143	-1.415	0.879
H8	1.143	-1.415	-0.879
H9	-1.435	-1.711	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4288	2.3202	2.3051	1.2864	2.1715	3.0655	3.0655	2.0813
C2	1.4288		1.2814	2.1629	2.1321	1.0846	2.9294	2.9294	3.1867
N3	2.3202	1.2814		1.4577	2.3240	2.0856	2.1133	2.1133	3.3802
C4	2.3051	2.1629	1.4577		1.5011	3.2202	1.0982	1.0982	2.3148
C5	1.2864	2.1321	2.3240	1.5011		3.1478	2.1760	2.1760	1.0857
H6	2.1715	1.0846	2.0856	3.2202	3.1478		3.9307	3.9307	4.1554
H7	3.0655	2.9294	2.1133	1.0982	2.1760	3.9307		1.7583	2.7395
H8	3.0655	2.9294	2.1133	1.0982	2.1760	3.9307	1.7583		2.7395
H9	2.0813	3.1867	3.3802	2.3148	1.0857	4.1554	2.7395	2.7395

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.313	N1	C2	H6	118.875
N1	C5	C4	111.198	N1	C5	H9	122.855
C2	N1	C5	103.671	C2	N3	C4	104.586
N3	C2	H6	123.813	N3	C4	C5	103.232
N3	C4	H7	110.810	N3	C4	H8	110.810
C4	C5	H9	125.947	C5	C4	H7	112.652
C5	C4	H8	112.652	H7	C4	H8	106.759

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

using model chemistry: G4

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	-0.200
2	C	0.055
3	N	-0.200
4	C	-0.231
5	C	0.011
6	H	0.131
7	H	0.152
8	H	0.152
9	H	0.129

	x	y	z	Total
	0.014	-1.958	0.000	1.958
CHELPG
AIM
ESP

<r²>	81.297
(<r²>)^1/2	9.016

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

using model chemistry: G4

States and conformations

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