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	hartrees
Energy at 0K	-226.005068
Energy at 298.15K	-226.011030
HF Energy	-225.760642
Nuclear repulsion energy	162.628359

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3669	3516	60.10
2	A'	3307	3170	1.11
3	A'	3279	3143	0.78
4	A'	3274	3138	5.03
5	A'	1558	1493	9.14
6	A'	1514	1451	16.42
7	A'	1457	1397	11.89
8	A'	1374	1317	6.90
9	A'	1275	1222	0.59
10	A'	1178	1130	4.48
11	A'	1144	1097	2.70
12	A'	1095	1050	21.77
13	A'	1077	1033	30.21
14	A'	939	900	1.99
15	A'	902	865	8.13
16	A"	860	825	4.66
17	A"	809	775	33.37
18	A"	726	696	27.21
19	A"	684	655	2.03
20	A"	648	621	13.59
21	A"	514	493	82.03

Atom	x (Å)	y (Å)
N1	0.000	1.108
C2	-1.091	0.282
C3	1.122	0.304
N4	-0.745	-0.992
C5	0.635	-0.986
H6	-0.012	2.119
H7	-2.108	0.666
H8	2.127	0.713
H9	1.205	-1.912

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3679	1.3801	2.2279	2.1880	1.0112	2.1538	2.1632	3.2509
C2	1.3679		2.2132	1.3209	2.1423	2.1300	1.0871	3.2466	3.1760
C3	1.3801	2.2132		2.2727	1.3791	2.1396	3.2504	1.0850	2.2174
N4	2.2279	1.3209	2.2727		1.3800	3.1961	2.1470	3.3399	2.1558
C5	2.1880	2.1423	1.3791	1.3800		3.1716	3.2027	2.2612	1.0869
H6	1.0112	2.1300	2.1396	3.1961	3.1716		2.5504	2.5590	4.2101
H7	2.1538	1.0871	3.2504	2.1470	3.2027	2.5504		4.2353	4.1981
H8	2.1632	3.2466	1.0850	3.3399	2.2612	2.5590	4.2353		2.7822
H9	3.2509	3.1760	2.2174	2.1558	1.0869	4.2101	4.1981	2.7822

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.901	N1	C2	H7	122.222
N1	C3	C5	104.935	N1	C3	H8	122.241
C2	N1	C3	107.295	C2	N1	H6	126.441
C2	N4	C5	104.950	C3	N1	H6	126.264
C3	C5	N4	110.918	C3	C5	H9	127.711
N4	C2	H7	125.877	N4	C5	H9	121.371
C5	C3	H8	132.823

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

using model chemistry: B2PLYP=FULL/cc-pVDZ

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/cc-pVDZ

States and conformations

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