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	hartrees
Energy at 0K	-39.151646
Energy at 298.15K	-39.157564
HF Energy	-39.151646
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3225	3225	23.08
2	A'	3205	3205	19.13
3	A'	3062	3062	6.33
4	A'	1663	1663	58.26
5	A'	1564	1564	17.78
6	A'	1434	1434	18.75
7	A'	1339	1339	29.80
8	A'	1322	1322	9.68
9	A'	1277	1277	7.61
10	A'	1049	1049	62.85
11	A'	1025	1025	21.99
12	A'	941	941	2.93
13	A'	879	879	2.90
14	A'	874	874	12.28
15	A"	3102	3102	6.19
16	A"	1174	1174	0.04
17	A"	1017	1017	17.16
18	A"	968	968	0.05
19	A"	765	765	5.95
20	A"	562	562	23.60
21	A"	363	363	6.73

Atom	x (Å)	y (Å)	z (Å)
N1	-1.205	0.356	0.000
C2	0.000	1.138	0.000
N3	1.121	0.509	0.000
C4	0.739	-0.903	0.000
C5	-0.769	-0.858	0.000
H6	-0.078	2.223	0.000
H7	1.144	-1.414	0.884
H8	1.144	-1.414	-0.884
H9	-1.441	-1.715	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4367	2.3311	2.3169	1.2904	2.1803	3.0719	3.0719	2.0844
C2	1.4367		1.2854	2.1712	2.1393	1.0872	2.9335	2.9335	3.1961
N3	2.3311	1.2854		1.4627	2.3325	2.0913	2.1167	2.1167	3.3920
C4	2.3169	2.1712	1.4627		1.5091	3.2308	1.0984	1.0984	2.3262
C5	1.2904	2.1393	2.3325	1.5091		3.1572	2.1798	2.1798	1.0885
H6	2.1803	1.0872	2.0913	3.2308	3.1572		3.9372	3.9372	4.1665
H7	3.0719	2.9335	2.1167	1.0984	2.1798	3.9372		1.7677	2.7484
H8	3.0719	2.9335	2.1167	1.0984	2.1798	3.9372	1.7677		2.7484
H9	2.0844	3.1961	3.3920	2.3262	1.0885	4.1665	2.7484	2.7484

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.716	N1	C2	H6	118.859
N1	C5	C4	111.470	N1	C5	H9	122.148
C2	N1	C5	103.214	C2	N3	C4	104.197
N3	C2	H6	123.425	N3	C4	C5	103.403
N3	C4	H7	110.674	N3	C4	H8	110.674
C4	C5	H9	126.383	C5	C4	H7	112.485
C5	C4	H8	112.485	H7	C4	H8	107.164

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

using model chemistry: wB97X-D/CEP-121G*

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	-0.058
2	C	-0.216
3	N	-0.039
4	C	-0.379
5	C	-0.147
6	H	0.195
7	H	0.217
8	H	0.217
9	H	0.210

	x	y	z	Total
	-0.005	-2.200	0.000	2.200
CHELPG
AIM
ESP

	x	y	z
x	6.599	-0.416	0.000
y	-0.416	7.734	0.000
z	0.000	0.000	4.186

<r²>	67.739
(<r²>)^1/2	8.230

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

using model chemistry: wB97X-D/CEP-121G*

States and conformations

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