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	hartrees
Energy at 0K	-226.219360
Energy at 298.15K	-226.225391
HF Energy	-226.219360
Nuclear repulsion energy	163.883699

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3703	3543	61.16
2	A'	3301	3158	1.35
3	A'	3270	3128	0.42
4	A'	3267	3125	6.28
5	A'	1581	1513	13.94
6	A'	1527	1461	18.46
7	A'	1464	1401	12.81
8	A'	1392	1331	6.76
9	A'	1288	1233	0.56
10	A'	1193	1142	4.18
11	A'	1160	1109	2.72
12	A'	1110	1062	27.52
13	A'	1089	1042	34.23
14	A'	952	911	2.30
15	A'	913	873	8.04
16	A"	883	845	4.19
17	A"	830	794	33.69
18	A"	741	709	39.44
19	A"	690	660	4.03
20	A"	655	626	13.90
21	A"	551	527	96.25

Atom	x (Å)	y (Å)
N1	0.000	1.100
C2	-1.084	0.281
C3	1.114	0.299
N4	-0.739	-0.980
C5	0.631	-0.980
H6	-0.008	2.104
H7	-2.095	0.659
H8	2.113	0.702
H9	1.194	-1.900

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3588	1.3719	2.2072	2.1729	1.0046	2.1405	2.1497	3.2281
C2	1.3588		2.1986	1.3076	2.1287	2.1173	1.0790	3.2245	3.1533
C3	1.3719	2.1986		2.2517	1.3669	2.1256	3.2290	1.0765	2.2003
N4	2.2072	1.3076	2.2517		1.3698	3.1698	2.1278	3.3104	2.1397
C5	2.1729	2.1287	1.3669	1.3698		3.1494	3.1807	2.2408	1.0784
H6	1.0046	2.1173	2.1256	3.1698	3.1494		2.5378	2.5427	4.1804
H7	2.1405	1.0790	3.2290	2.1278	3.1807	2.5378		4.2075	4.1667
H8	2.1497	3.2245	1.0765	3.3104	2.2408	2.5427	4.2075		2.7590
H9	3.2281	3.1533	2.2003	2.1397	1.0784	4.1804	4.1667	2.7590

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.730	N1	C2	H7	122.394
N1	C3	C5	105.003	N1	C3	H8	122.346
C2	N1	C3	107.243	C2	N1	H6	126.586
C2	N4	C5	105.298	C3	N1	H6	126.170
C3	C5	N4	110.726	C3	C5	H9	127.877
N4	C2	H7	125.876	N4	C5	H9	121.397
C5	C3	H8	132.651

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

using model chemistry: mPW1PW91/6-311G**

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	-0.359
2	C	0.177
3	C	0.004
4	N	-0.328
5	C	-0.079
6	H	0.235
7	H	0.121
8	H	0.117
9	H	0.111

	x	y	z	Total
	1.103	3.607	0.000	3.771
CHELPG
AIM
ESP

	x	y	z
x	7.319	-0.164	0.000
y	-0.164	7.004	0.000
z	0.000	0.000	3.375

<r²>	79.194
(<r²>)^1/2	8.899

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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