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	hartrees
Energy at 0K	-226.119687
Energy at 298.15K	-226.125604
HF Energy	-226.119687
Nuclear repulsion energy	160.855946

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3241	3111	10.00
2	A'	3217	3089	7.00
3	A'	3055	2933	1.35
4	A'	1669	1602	49.64
5	A'	1569	1507	13.35
6	A'	1395	1340	25.41
7	A'	1329	1276	27.36
8	A'	1310	1258	5.93
9	A'	1263	1213	6.47
10	A'	1055	1013	56.16
11	A'	1016	976	19.37
12	A'	951	913	3.32
13	A'	887	852	1.81
14	A'	881	846	11.46
15	A"	3094	2970	0.23
16	A"	1156	1110	0.33
17	A"	1003	963	15.90
18	A"	963	925	1.40
19	A"	749	719	6.82
20	A"	568	545	22.39
21	A"	365	350	7.61

Atom	x (Å)	y (Å)	z (Å)
N1	-1.196	0.362	0.000
C2	0.000	1.134	0.000
N3	1.118	0.500	0.000
C4	0.729	-0.899	0.000
C5	-0.766	-0.854	0.000
H6	-0.069	2.217	0.000
H7	1.138	-1.415	0.880
H8	1.138	-1.415	-0.880
H9	-1.439	-1.707	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4231	2.3176	2.3009	1.2896	2.1703	3.0621	3.0621	2.0836
C2	1.4231		1.2851	2.1591	2.1300	1.0854	2.9262	2.9262	3.1846
N3	2.3176	1.2851		1.4514	2.3195	2.0873	2.1069	2.1069	3.3776
C4	2.3009	2.1591	1.4514		1.4956	3.2161	1.0989	1.0989	2.3139
C5	1.2896	2.1300	2.3195	1.4956		3.1488	2.1710	2.1710	1.0870
H6	2.1703	1.0854	2.0873	3.2161	3.1488		3.9266	3.9266	4.1565
H7	3.0621	2.9262	2.1069	1.0989	2.1710	3.9266		1.7596	2.7387
H8	3.0621	2.9262	2.1069	1.0989	2.1710	3.9266	1.7596		2.7387
H9	2.0836	3.1846	3.3776	2.3139	1.0870	4.1565	2.7387	2.7387

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.604	N1	C2	H6	119.197
N1	C5	C4	111.187	N1	C5	H9	122.266
C2	N1	C5	103.365	C2	N3	C4	104.024
N3	C2	H6	123.200	N3	C4	C5	103.820
N3	C4	H7	110.650	N3	C4	H8	110.650
C4	C5	H9	126.547	C5	C4	H7	112.710
C5	C4	H8	112.710	H7	C4	H8	106.387

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

using model chemistry: B3PW91/6-31+G**

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	-0.197
2	C	-0.013
3	N	-0.212
4	C	-0.300
5	C	-0.017
6	H	0.162
7	H	0.204
8	H	0.204
9	H	0.169

	x	y	z	Total
	0.041	-2.252	0.000	2.253
CHELPG
AIM
ESP

	x	y	z
x	7.338	-0.367	0.000
y	-0.367	7.905	0.000
z	0.000	0.000	4.541

<r²>	81.585
(<r²>)^1/2	9.032

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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