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	hartrees
Energy at 0K	-226.012890
Energy at 298.15K	-226.018810
HF Energy	-225.767090
Nuclear repulsion energy	160.575745

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3240	3240	15.22
2	A'	3216	3216	11.36
3	A'	3071	3071	2.43
4	A'	1639	1639	38.75
5	A'	1543	1543	8.49
6	A'	1437	1437	21.29
7	A'	1329	1329	23.90
8	A'	1315	1315	5.82
9	A'	1277	1277	7.93
10	A'	1037	1037	60.68
11	A'	1003	1003	9.95
12	A'	947	947	3.69
13	A'	883	883	1.38
14	A'	881	881	15.71
15	A"	3108	3108	2.74
16	A"	1178	1178	0.39
17	A"	1008	1008	15.23
18	A"	956	956	0.13
19	A"	757	757	8.15
20	A"	567	567	21.34
21	A"	368	368	7.02

Atom	x (Å)	y (Å)	z (Å)
N1	-1.201	0.358	0.000
C2	0.000	1.135	0.000
N3	1.119	0.505	0.000
C4	0.733	-0.902	0.000
C5	-0.766	-0.856	0.000
H6	-0.074	2.215	0.000
H7	1.143	-1.408	0.880
H8	1.143	-1.408	-0.880
H9	-1.439	-1.707	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4307	2.3251	2.3085	1.2892	2.1728	3.0644	3.0644	2.0782
C2	1.4307		1.2839	2.1645	2.1331	1.0831	2.9239	2.9239	3.1852
N3	2.3251	1.2839		1.4589	2.3254	2.0851	2.1065	2.1065	3.3818
C4	2.3085	2.1645	1.4589		1.5003	3.2199	1.0951	1.0951	2.3167
C5	1.2892	2.1331	2.3254	1.5003		3.1482	2.1740	2.1740	1.0847
H6	2.1728	1.0831	2.0851	3.2199	3.1482		3.9227	3.9227	4.1528
H7	3.0644	2.9239	2.1065	1.0951	2.1740	3.9227		1.7600	2.7443
H8	3.0644	2.9239	2.1065	1.0951	2.1740	3.9227	1.7600		2.7443
H9	2.0782	3.1852	3.3818	2.3167	1.0847	4.1528	2.7443	2.7443

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.746	N1	C2	H6	118.971
N1	C5	C4	111.471	N1	C5	H9	121.957
C2	N1	C5	103.176	C2	N3	C4	104.027
N3	C2	H6	123.283	N3	C4	C5	103.580
N3	C4	H7	110.321	N3	C4	H8	110.321
C4	C5	H9	126.572	C5	C4	H7	112.848
C5	C4	H8	112.848	H7	C4	H8	106.951

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

using model chemistry: B2PLYP/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
1	N	-0.254
2	C	0.011
3	N	-0.245
4	C	-0.396
5	C	-0.064
6	H	0.224
7	H	0.253
8	H	0.253
9	H	0.219

	x	y	z	Total
	0.028	-2.056	0.000	2.056
CHELPG
AIM
ESP

	x	y	z
x	6.301	-0.371	0.000
y	-0.371	7.420	0.000
z	0.000	0.000	3.801

<r²>	81.760
(<r²>)^1/2	9.042

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

using model chemistry: B2PLYP/6-311G*

States and conformations

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