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	hartrees
Energy at 0K	-39.074440
Energy at 298.15K	-39.080446
HF Energy	-39.074440
Nuclear repulsion energy	83.005340

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3675	3559	44.29
2	A'	3304	3200	4.32
3	A'	3287	3183	5.42
4	A'	3273	3169	3.74
5	A'	1532	1483	13.24
6	A'	1468	1422	13.69
7	A'	1392	1348	14.23
8	A'	1334	1292	5.23
9	A'	1262	1222	1.12
10	A'	1150	1114	1.03
11	A'	1121	1085	8.52
12	A'	1088	1054	22.50
13	A'	1056	1022	46.45
14	A'	928	899	4.35
15	A'	893	864	7.32
16	A"	886	858	3.68
17	A"	835	809	55.59
18	A"	765	741	69.16
19	A"	665	644	6.06
20	A"	649	628	129.49
21	A"	616	597	34.46

Atom	x (Å)	y (Å)
N1	0.000	1.131
C2	-1.115	0.293
C3	1.143	0.305
N4	-0.757	-0.998
C5	0.652	-1.016
H6	-0.006	2.146
H7	-2.136	0.670
H8	2.151	0.703
H9	1.211	-1.946

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3951	1.4106	2.2594	2.2440	1.0148	2.1848	2.1930	3.3068
C2	1.3951		2.2583	1.3396	2.1996	2.1595	1.0877	3.2919	3.2290
C3	1.4106	2.2583		2.3034	1.4086	2.1705	3.2989	1.0840	2.2512
N4	2.2594	1.3396	2.3034		1.4096	3.2320	2.1637	3.3689	2.1850
C5	2.2440	2.1996	1.4086	1.4096		3.2297	3.2581	2.2807	1.0850
H6	1.0148	2.1595	2.1705	3.2320	3.2297		2.5909	2.5949	4.2689
H7	2.1848	1.0877	3.2989	2.1637	3.2581	2.5909		4.2866	4.2480
H8	2.1930	3.2919	1.0840	3.3689	2.2807	2.5949	4.2866		2.8107
H9	3.3068	3.2290	2.2512	2.1850	1.0850	4.2689	4.2480	2.8107

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.408	N1	C2	H7	122.803
N1	C3	C5	105.496	N1	C3	H8	122.528
C2	N1	C3	107.203	C2	N1	H6	126.575
C2	N4	C5	106.254	C3	N1	H6	126.222
C3	C5	N4	109.639	C3	C5	H9	128.594
N4	C2	H7	125.789	N4	C5	H9	121.767
C5	C3	H8	131.976

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

using model chemistry: B3LYP/CEP-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	-0.084
2	C	-0.550
3	C	-0.306
4	N	0.145
5	C	-0.374
6	H	0.321
7	H	0.272
8	H	0.293
9	H	0.284

	x	y	z	Total
	1.421	3.939	0.000	4.187
CHELPG
AIM
ESP

	x	y	z
x	7.180	-0.035	0.000
y	-0.035	7.136	0.000
z	0.000	0.000	3.151

<r²>	68.583
(<r²>)^1/2	8.281

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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