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	hartrees
Energy at 0K	-226.212642
Energy at 298.15K	-226.218655
HF Energy	-226.212642
Nuclear repulsion energy	163.892155

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3676	3535	55.32
2	A'	3279	3153	1.24
3	A'	3248	3124	0.16
4	A'	3246	3121	5.76
5	A'	1565	1505	12.03
6	A'	1512	1454	16.05
7	A'	1445	1389	12.50
8	A'	1378	1325	6.34
9	A'	1284	1235	0.41
10	A'	1180	1135	4.04
11	A'	1150	1106	2.76
12	A'	1102	1059	21.81
13	A'	1081	1039	34.01
14	A'	946	909	1.66
15	A'	905	871	8.48
16	A"	881	847	3.74
17	A"	825	793	32.18
18	A"	740	711	37.54
19	A"	686	660	4.24
20	A"	651	626	10.48
21	A"	541	520	86.90

Atom	x (Å)	y (Å)
N1	0.000	1.099
C2	-1.085	0.282
C3	1.113	0.299
N4	-0.738	-0.980
C5	0.632	-0.980
H6	-0.009	2.103
H7	-2.095	0.661
H8	2.112	0.701
H9	1.196	-1.899

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3582	1.3713	2.2062	2.1731	1.0044	2.1402	2.1488	3.2278
C2	1.3582		2.1985	1.3086	2.1308	2.1156	1.0788	3.2239	3.1556
C3	1.3713	2.1985		2.2502	1.3663	2.1254	3.2288	1.0763	2.1992
N4	2.2062	1.3086	2.2502		1.3703	3.1685	2.1292	3.3087	2.1413
C5	2.1731	2.1308	1.3663	1.3703		3.1494	3.1827	2.2395	1.0781
H6	1.0044	2.1156	2.1254	3.1685	3.1494		2.5361	2.5423	4.1799
H7	2.1402	1.0788	3.2288	2.1292	3.1827	2.5361		4.2067	4.1693
H8	2.1488	3.2239	1.0763	3.3087	2.2395	2.5423	4.2067		2.7568
H9	3.2278	3.1556	2.1992	2.1413	1.0781	4.1799	4.1693	2.7568

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.625	N1	C2	H7	122.431
N1	C3	C5	105.080	N1	C3	H8	122.328
C2	N1	C3	107.301	C2	N1	H6	126.481
C2	N4	C5	105.369	C3	N1	H6	126.219
C3	C5	N4	110.626	C3	C5	H9	127.844
N4	C2	H7	125.945	N4	C5	H9	121.530
C5	C3	H8	132.592

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

using model chemistry: B3PW91/cc-pVTZ

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	-0.033
2	C	-0.016
3	C	-0.130
4	N	-0.220
5	C	-0.100
6	H	0.152
7	H	0.114
8	H	0.119
9	H	0.114

	x	y	z
x	7.803	-0.149	0.000
y	-0.149	7.432	0.000
z	0.000	0.000	4.007

<r²>	79.258
(<r²>)^1/2	8.903

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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