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	hartrees
Energy at 0K	-224.648407
Energy at 298.15K	-224.654460
HF Energy	-224.481097
Nuclear repulsion energy	161.253083

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3607	3607	57.69
2	A'	3338	3338	1.16
3	A'	3315	3315	0.40
4	A'	3313	3313	3.04
5	A'	1534	1534	20.22
6	A'	1467	1467	6.07
7	A'	1400	1400	11.62
8	A'	1324	1324	8.68
9	A'	1279	1279	5.75
10	A'	1164	1164	1.32
11	A'	1092	1092	25.90
12	A'	1087	1087	8.63
13	A'	1045	1045	17.91
14	A'	962	962	2.75
15	A'	919	919	11.01
16	A"	902	902	3.04
17	A"	849	849	26.34
18	A"	771	771	36.15
19	A"	686	686	4.18
20	A"	658	658	43.22
21	A"	631	631	128.63

Atom	x (Å)	y (Å)
N1	0.000	1.119
C2	-1.111	0.288
C3	1.132	0.297
N4	-0.754	-0.996
C5	0.655	-0.993
H6	0.001	2.130
H7	-2.117	0.665
H8	2.130	0.693
H9	1.214	-1.909

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3870	1.3983	2.2451	2.2106	1.0110	2.1649	2.1719	3.2625
C2	1.3870		2.2423	1.3323	2.1810	2.1515	1.0745	3.2658	3.1988
C3	1.3983	2.2423		2.2867	1.3754	2.1529	3.2692	1.0740	2.2084
N4	2.2451	1.3323	2.2867		1.4091	3.2156	2.1481	3.3425	2.1700
C5	2.2106	2.1810	1.3754	1.4091		3.1900	3.2295	2.2403	1.0739
H6	1.0110	2.1515	2.1529	3.2156	3.1900		2.5753	2.5678	4.2173
H7	2.1649	1.0745	3.2692	2.1481	3.2295	2.5753		4.2468	4.2097
H8	2.1719	3.2658	1.0740	3.3425	2.2403	2.5678	4.2468		2.7594
H9	3.2625	3.1988	2.2084	2.1700	1.0739	4.2173	4.2097	2.7594

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.284	N1	C2	H7	122.663
N1	C3	C5	105.687	N1	C3	H8	122.387
C2	N1	C3	107.230	C2	N1	H6	126.874
C2	N4	C5	105.385	C3	N1	H6	125.896
C3	C5	N4	110.413	C3	C5	H9	128.337
N4	C2	H7	126.053	N4	C5	H9	121.250
C5	C3	H8	131.926

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

using model chemistry: B2PLYP=FULL/3-21G*

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

using model chemistry: B2PLYP=FULL/3-21G*

States and conformations

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