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	hartrees
Energy at 0K	-224.959331
Energy at 298.15K	-224.965405
HF Energy	-224.959331
Nuclear repulsion energy	161.602083

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3586	3460	48.86
2	A'	3318	3202	1.27
3	A'	3294	3178	0.16
4	A'	3291	3176	4.13
5	A'	1535	1481	19.85
6	A'	1465	1413	6.31
7	A'	1396	1347	11.04
8	A'	1324	1277	10.24
9	A'	1281	1236	1.97
10	A'	1157	1116	1.35
11	A'	1102	1063	19.60
12	A'	1088	1050	12.36
13	A'	1051	1014	23.90
14	A'	963	929	2.70
15	A'	920	888	11.28
16	A"	916	884	2.60
17	A"	850	820	24.39
18	A"	775	748	33.94
19	A"	686	662	3.91
20	A"	658	635	50.16
21	A"	636	614	120.14

Atom	x (Å)	y (Å)
N1	0.000	1.116
C2	-1.109	0.287
C3	1.129	0.297
N4	-0.751	-0.992
C5	0.651	-0.991
H6	0.001	2.128
H7	-2.116	0.664
H8	2.129	0.692
H9	1.211	-1.909

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3840	1.3948	2.2376	2.2053	1.0123	2.1638	2.1709	3.2585
C2	1.3840		2.2379	1.3282	2.1752	2.1496	1.0758	3.2629	3.1947
C3	1.3948	2.2379		2.2800	1.3742	2.1504	3.2662	1.0749	2.2078
N4	2.2376	1.3282	2.2800		1.4026	3.2096	2.1462	3.3365	2.1664
C5	2.2053	2.1752	1.3742	1.4026		3.1862	3.2248	2.2398	1.0753
H6	1.0123	2.1496	2.1504	3.2096	3.1862		2.5743	2.5670	4.2146
H7	2.1638	1.0758	3.2662	2.1462	3.2248	2.5743		4.2454	4.2066
H8	2.1709	3.2629	1.0749	3.3365	2.2398	2.5670	4.2454		2.7583
H9	3.2585	3.1947	2.2078	2.1664	1.0753	4.2146	4.2066	2.7583

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.168	N1	C2	H7	122.708
N1	C3	C5	105.581	N1	C3	H8	122.515
C2	N1	C3	107.289	C2	N1	H6	126.858
C2	N4	C5	105.574	C3	N1	H6	125.853
C3	C5	N4	110.389	C3	C5	H9	128.255
N4	C2	H7	126.124	N4	C5	H9	121.357
C5	C3	H8	131.905

All results from a given calculation for C₃H₄N₂ (1H-Imidazole)

using model chemistry: B3LYP/3-21G

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	-0.699
2	C	0.280
3	C	0.038
4	N	-0.502
5	C	-0.068
6	H	0.326
7	H	0.221
8	H	0.208
9	H	0.195

	x	y	z	Total
	1.197	3.641	0.000	3.832
CHELPG
AIM
ESP	1.169	3.616	0.000	3.800

	x	y	z
x	6.587	-0.276	0.000
y	-0.276	6.306	0.000
z	0.000	0.000	1.900

<r²>	80.909
(<r²>)^1/2	8.995

All results from a given calculation for C3H4N2 (1H-Imidazole)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₃H₄N₂ (1H-Imidazole)