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	hartrees
Energy at 0K	-225.953874
Energy at 298.15K	-225.959791
HF Energy	-225.719797
Nuclear repulsion energy	160.385155

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3267	3101	14.55
2	A'	3245	3080	8.81
3	A'	3088	2931	1.31
4	A'	1654	1570	36.96
5	A'	1560	1481	9.63
6	A'	1455	1381	16.61
7	A'	1343	1275	23.69
8	A'	1327	1259	5.45
9	A'	1289	1224	7.49
10	A'	1046	993	58.61
11	A'	1008	956	9.21
12	A'	957	908	2.85
13	A'	884	839	1.88
14	A'	881	837	14.72
15	A"	3127	2968	1.82
16	A"	1179	1119	0.27
17	A"	1016	964	11.18
18	A"	960	912	0.22
19	A"	763	724	6.09
20	A"	567	538	21.84
21	A"	371	352	7.46

Atom	x (Å)	y (Å)	z (Å)
N1	-1.203	0.361	0.000
C2	0.000	1.135	0.000
N3	1.122	0.504	0.000
C4	0.733	-0.903	0.000
C5	-0.767	-0.855	0.000
H6	-0.072	2.217	0.000
H7	1.141	-1.412	0.881
H8	1.141	-1.412	-0.881
H9	-1.437	-1.709	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4305	2.3296	2.3124	1.2926	2.1731	3.0688	3.0688	2.0837
C2	1.4305		1.2876	2.1662	2.1333	1.0840	2.9273	2.9273	3.1868
N3	2.3296	1.2876		1.4598	2.3272	2.0883	2.1092	2.1092	3.3833
C4	2.3124	2.1662	1.4598		1.5005	3.2223	1.0967	1.0967	2.3147
C5	1.2926	2.1333	2.3272	1.5005		3.1499	2.1742	2.1742	1.0853
H6	2.1731	1.0840	2.0883	3.2223	3.1499		3.9268	3.9268	4.1566
H7	3.0688	2.9273	2.1092	1.0967	2.1742	3.9268		1.7628	2.7406
H8	3.0688	2.9273	2.1092	1.0967	2.1742	3.9268	1.7628		2.7406
H9	2.0837	3.1868	3.3833	2.3147	1.0853	4.1566	2.7406	2.7406

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.879	N1	C2	H6	118.942
N1	C5	C4	111.546	N1	C5	H9	122.151
C2	N1	C5	103.030	C2	N3	C4	103.904
N3	C2	H6	123.179	N3	C4	C5	103.641
N3	C4	H7	110.380	N3	C4	H8	110.380
C4	C5	H9	126.303	C5	C4	H7	112.751
C5	C4	H8	112.751	H7	C4	H8	106.971

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

using model chemistry: B2PLYP/6-31G*

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	-0.413
2	C	0.194
3	N	-0.404
4	C	-0.225
5	C	0.067
6	H	0.186
7	H	0.204
8	H	0.204
9	H	0.188

	x	y	z
x	6.015	-0.354	0.000
y	-0.354	7.164	0.000
z	0.000	0.000	3.403

<r²>	81.701
(<r²>)^1/2	9.039

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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