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	hartrees
Energy at 0K	-225.956056
Energy at 298.15K	-225.962028
HF Energy	-225.956056
Nuclear repulsion energy	163.631851

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3700	3516	55.15
2	A'	3323	3157	1.57
3	A'	3294	3130	1.50
4	A'	3289	3125	6.79
5	A'	1597	1517	14.64
6	A'	1544	1467	19.24
7	A'	1481	1407	13.98
8	A'	1411	1340	9.02
9	A'	1298	1233	0.77
10	A'	1204	1144	4.29
11	A'	1170	1112	2.48
12	A'	1123	1067	26.30
13	A'	1097	1042	29.55
14	A'	949	902	1.92
15	A'	907	862	7.81
16	A"	868	825	5.54
17	A"	812	772	33.44
18	A"	729	692	28.84
19	A"	691	656	2.86
20	A"	653	621	15.70
21	A"	530	503	103.65

Atom	x (Å)	y (Å)
N1	0.000	1.101
C2	-1.085	0.281
C3	1.116	0.301
N4	-0.740	-0.984
C5	0.631	-0.980
H6	-0.010	2.108
H7	-2.098	0.661
H8	2.116	0.708
H9	1.195	-1.904

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3597	1.3728	2.2120	2.1746	1.0078	2.1431	2.1520	3.2333
C2	1.3597		2.2005	1.3108	2.1295	2.1201	1.0822	3.2288	3.1573
C3	1.3728	2.2005		2.2569	1.3696	2.1295	3.2335	1.0797	2.2058
N4	2.2120	1.3108	2.2569		1.3711	3.1773	2.1333	3.3190	2.1424
C5	2.1746	2.1295	1.3696	1.3711		3.1546	3.1847	2.2478	1.0818
H6	1.0078	2.1201	2.1295	3.1773	3.1546		2.5399	2.5460	4.1891
H7	2.1431	1.0822	3.2335	2.1333	3.1847	2.5399		4.2137	4.1740
H8	2.1520	3.2288	1.0797	3.3190	2.2478	2.5460	4.2137		2.7687
H9	3.2333	3.1573	2.2058	2.1424	1.0818	4.1891	4.1740	2.7687

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.835	N1	C2	H7	122.313
N1	C3	C5	104.926	N1	C3	H8	122.229
C2	N1	C3	107.275	C2	N1	H6	126.511
C2	N4	C5	105.100	C3	N1	H6	126.214
C3	C5	N4	110.864	C3	C5	H9	127.876
N4	C2	H7	125.852	N4	C5	H9	121.260
C5	C3	H8	132.845

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

using model chemistry: PBE1PBE/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	-0.590
2	C	0.195
3	C	-0.011
4	N	-0.436
5	C	-0.068
6	H	0.361
7	H	0.188
8	H	0.189
9	H	0.172

	x	y	z	Total
	1.127	3.604	0.000	3.776
CHELPG
AIM
ESP

	x	y	z
x	6.994	-0.183	0.000
y	-0.183	6.723	0.000
z	0.000	0.000	2.615

<r²>	79.185
(<r²>)^1/2	8.899

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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