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	hartrees
Energy at 0K	-226.136304
Energy at 298.15K	-226.142238
HF Energy	-226.136304
Nuclear repulsion energy	161.165446

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3264	3095	15.33
2	A'	3244	3076	9.62
3	A'	3081	2922	1.09
4	A'	1698	1610	45.40
5	A'	1599	1516	13.28
6	A'	1432	1358	20.89
7	A'	1348	1278	26.96
8	A'	1329	1261	6.09
9	A'	1284	1218	6.73
10	A'	1068	1012	54.42
11	A'	1030	977	18.37
12	A'	963	913	2.93
13	A'	895	849	2.77
14	A'	888	843	13.92
15	A"	3120	2959	1.02
16	A"	1177	1117	0.24
17	A"	1014	962	11.08
18	A"	972	921	0.72
19	A"	760	720	6.11
20	A"	572	543	22.61
21	A"	370	351	8.62

Atom	x (Å)	y (Å)	z (Å)
N1	-1.196	0.361	0.000
C2	0.000	1.128	0.000
N3	1.116	0.500	0.000
C4	0.729	-0.896	0.000
C5	-0.765	-0.851	0.000
H6	-0.070	2.211	0.000
H7	1.138	-1.410	0.879
H8	1.138	-1.410	-0.879
H9	-1.435	-1.705	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4213	2.3167	2.2992	1.2858	2.1660	3.0587	3.0587	2.0790
C2	1.4213		1.2811	2.1516	2.1216	1.0847	2.9176	2.9176	3.1759
N3	2.3167	1.2811		1.4485	2.3157	2.0820	2.1030	2.1030	3.3722
C4	2.2992	2.1516	1.4485		1.4947	3.2079	1.0976	1.0976	2.3109
C5	1.2858	2.1216	2.3157	1.4947		3.1393	2.1692	2.1692	1.0859
H6	2.1660	1.0847	2.0820	3.2079	3.1393		3.9171	3.9171	4.1467
H7	3.0587	2.9176	2.1030	1.0976	2.1692	3.9171		1.7588	2.7351
H8	3.0587	2.9176	2.1030	1.0976	2.1692	3.9171	1.7588		2.7351
H9	2.0790	3.1759	3.3722	2.3109	1.0859	4.1467	2.7351	2.7351

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.928	N1	C2	H6	118.997
N1	C5	C4	111.337	N1	C5	H9	122.243
C2	N1	C5	103.092	C2	N3	C4	103.877
N3	C2	H6	123.075	N3	C4	C5	103.765
N3	C4	H7	110.623	N3	C4	H8	110.623
C4	C5	H9	126.420	C5	C4	H7	112.707
C5	C4	H8	112.707	H7	C4	H8	106.495

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

using model chemistry: mPW1PW91/6-31G*

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	-0.384
2	C	0.158
3	N	-0.372
4	C	-0.286
5	C	0.045
6	H	0.194
7	H	0.225
8	H	0.225
9	H	0.194

	x	y	z	Total
	0.025	-2.115	0.000	2.115
CHELPG
AIM
ESP

	x	y	z
x	6.069	-0.367	0.000
y	-0.367	7.175	0.000
z	0.000	0.000	3.424

<r²>	80.887
(<r²>)^1/2	8.994

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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