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	hartrees
Energy at 0K	-226.174847
Energy at 298.15K	-226.180858
HF Energy	-226.174847
Nuclear repulsion energy	163.732671

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3711	3711	64.32
2	A'	3294	3294	1.78
3	A'	3271	3271	2.81
4	A'	3263	3263	2.60
5	A'	1599	1599	16.10
6	A'	1539	1539	20.37
7	A'	1470	1470	17.48
8	A'	1397	1397	7.65
9	A'	1296	1296	0.57
10	A'	1190	1190	5.51
11	A'	1163	1163	2.50
12	A'	1113	1113	26.61
13	A'	1094	1094	35.78
14	A'	955	955	2.27
15	A'	914	914	7.20
16	A"	889	889	5.89
17	A"	834	834	32.33
18	A"	735	735	45.38
19	A"	689	689	5.47
20	A"	655	655	9.13
21	A"	537	537	113.76

Atom	x (Å)	y (Å)
N1	0.000	1.101
C2	-1.085	0.279
C3	1.116	0.299
N4	-0.740	-0.981
C5	0.633	-0.980
H6	-0.010	2.107
H7	-2.096	0.659
H8	2.114	0.701
H9	1.194	-1.901

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3613	1.3745	2.2096	2.1754	1.0059	2.1418	2.1517	3.2313
C2	1.3613		2.2008	1.3063	2.1299	2.1205	1.0795	3.2270	3.1543
C3	1.3745	2.2008		2.2539	1.3667	2.1305	3.2314	1.0768	2.2011
N4	2.2096	1.3063	2.2539		1.3728	3.1729	2.1275	3.3131	2.1422
C5	2.1754	2.1299	1.3667	1.3728		3.1535	3.1828	2.2411	1.0788
H6	1.0059	2.1205	2.1305	3.1729	3.1535		2.5388	2.5474	4.1854
H7	2.1418	1.0795	3.2314	2.1275	3.1828	2.5388		4.2100	4.1687
H8	2.1517	3.2270	1.0768	3.3131	2.2411	2.5474	4.2100		2.7605
H9	3.2313	3.1543	2.2011	2.1422	1.0788	4.1854	4.1687	2.7605

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.833	N1	C2	H7	122.256
N1	C3	C5	105.047	N1	C3	H8	122.283
C2	N1	C3	107.114	C2	N1	H6	126.562
C2	N4	C5	105.287	C3	N1	H6	126.324
C3	C5	N4	110.718	C3	C5	H9	127.941
N4	C2	H7	125.910	N4	C5	H9	121.341
C5	C3	H8	132.670

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

using model chemistry: M06-2X/6-311G*

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	-0.552
2	C	0.088
3	C	-0.085
4	N	-0.334
5	C	-0.191
6	H	0.369
7	H	0.238
8	H	0.242
9	H	0.224

	x	y	z	Total
	1.118	3.652	0.000	3.819
CHELPG
AIM
ESP

	x	y	z
x	7.124	-0.163	0.000
y	-0.163	6.879	0.000
z	0.000	0.000	3.276

<r²>	79.433
(<r²>)^1/2	8.913

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

using model chemistry: M06-2X/6-311G*

States and conformations

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