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	hartrees
Energy at 0K	-225.932458
Energy at 298.15K	-225.938265
HF Energy	-225.932458
Nuclear repulsion energy	159.895736

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	3107	13.08
2	A'	3123	3091	9.56
3	A'	2969	2938	1.03
4	A'	1590	1574	36.90
5	A'	1493	1478	7.53
6	A'	1333	1319	22.70
7	A'	1278	1265	21.75
8	A'	1258	1245	3.97
9	A'	1202	1190	7.97
10	A'	1016	1006	44.95
11	A'	977	967	15.97
12	A'	922	912	3.99
13	A'	858	849	8.17
14	A'	854	845	9.54
15	A"	3003	2972	0.23
16	A"	1109	1098	0.38
17	A"	961	951	9.05
18	A"	922	913	1.98
19	A"	716	708	5.51
20	A"	549	543	17.26
21	A"	356	352	7.67

Atom	x (Å)	y (Å)	z (Å)
N1	-1.206	0.367	0.000
C2	0.000	1.136	0.000
N3	1.129	0.502	0.000
C4	0.731	-0.902	0.000
C5	-0.770	-0.857	0.000
H6	-0.070	2.227	0.000
H7	1.145	-1.426	0.882
H8	1.145	-1.426	-0.882
H9	-1.446	-1.717	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4307	2.3393	2.3153	1.2993	2.1803	3.0856	3.0856	2.0973
C2	1.4307		1.2948	2.1647	2.1364	1.0934	2.9416	2.9416	3.1985
N3	2.3393	1.2948		1.4592	2.3349	2.1006	2.1204	2.1204	3.3995
C4	2.3153	2.1647	1.4592		1.5009	3.2296	1.1069	1.1069	2.3246
C5	1.2993	2.1364	2.3349	1.5009		3.1626	2.1836	2.1836	1.0943
H6	2.1803	1.0934	2.1006	3.2296	3.1626		3.9496	3.9496	4.1774
H7	3.0856	2.9416	2.1204	1.1069	2.1836	3.9496		1.7648	2.7529
H8	3.0856	2.9416	2.1204	1.1069	2.1836	3.9496	1.7648		2.7529
H9	2.0973	3.1985	3.3995	2.3246	1.0943	4.1774	2.7529	2.7529

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	118.162	N1	C2	H6	118.881
N1	C5	C4	111.350	N1	C5	H9	122.151
C2	N1	C5	102.884	C2	N3	C4	103.467
N3	C2	H6	122.957	N3	C4	C5	104.137
N3	C4	H7	110.696	N3	C4	H8	110.696
C4	C5	H9	126.499	C5	C4	H7	112.851
C5	C4	H8	112.851	H7	C4	H8	105.726

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.204
2	C	0.056
3	N	-0.203
4	C	-0.254
5	C	0.008
6	H	0.134
7	H	0.165
8	H	0.165
9	H	0.133

	x	y	z	Total
	0.079	-1.959	0.000	1.961
CHELPG
AIM
ESP

	x	y	z
x	6.512	-0.290	0.000
y	-0.290	7.641	0.000
z	0.000	0.000	3.880

<r²>	81.833
(<r²>)^1/2	9.046

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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