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	hartrees
Energy at 0K	-224.879094
Energy at 298.15K	-224.885004
HF Energy	-224.879094
Nuclear repulsion energy	160.103232

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3454	3435	23.52
2	A'	3230	3212	2.51
3	A'	3207	3189	1.35
4	A'	3204	3186	5.12
5	A'	1476	1468	16.76
6	A'	1407	1400	5.24
7	A'	1340	1333	8.34
8	A'	1268	1261	6.84
9	A'	1232	1225	4.05
10	A'	1117	1111	2.02
11	A'	1057	1052	22.02
12	A'	1044	1038	11.31
13	A'	1007	1002	15.09
14	A'	927	922	2.47
15	A'	882	877	12.09
16	A"	858	853	4.29
17	A"	792	787	35.10
18	A"	727	723	28.90
19	A"	661	658	1.69
20	A"	632	628	19.44
21	A"	586	583	124.19

Atom	x (Å)	y (Å)
N1	0.000	1.127
C2	-1.119	0.289
C3	1.140	0.301
N4	-0.759	-1.005
C5	0.658	-0.998
H6	0.005	2.148
H7	-2.132	0.670
H8	2.145	0.703
H9	1.222	-1.922

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3978	1.4074	2.2626	2.2240	1.0218	2.1807	2.1861	3.2844
C2	1.3978		2.2586	1.3427	2.1935	2.1727	1.0831	3.2896	3.2197
C3	1.4074	2.2586		2.3045	1.3853	2.1684	3.2930	1.0823	2.2244
N4	2.2626	1.3427	2.3045		1.4168	3.2445	2.1663	3.3686	2.1831
C5	2.2240	2.1935	1.3853	1.4168		3.2134	3.2509	2.2590	1.0828
H6	1.0218	2.1727	2.1684	3.2445	3.2134		2.5984	2.5825	4.2486
H7	2.1807	1.0831	3.2930	2.1663	3.2509	2.5984		4.2772	4.2395
H8	2.1861	3.2896	1.0823	3.3686	2.2590	2.5825	4.2772		2.7822
H9	3.2844	3.2197	2.2244	2.1831	1.0828	4.2486	4.2395	2.7822

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.292	N1	C2	H7	122.535
N1	C3	C5	105.562	N1	C3	H8	122.275
C2	N1	C3	107.245	C2	N1	H6	127.091
C2	N4	C5	105.256	C3	N1	H6	125.664
C3	C5	N4	110.644	C3	C5	H9	128.226
N4	C2	H7	126.174	N4	C5	H9	121.129
C5	C3	H8	132.163

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

using model chemistry: BLYP/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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Number	Element	Mulliken
1	N	-0.633
2	C	0.255
3	C	0.041
4	N	-0.463
5	C	-0.059
6	H	0.305
7	H	0.199
8	H	0.183
9	H	0.172

	x	y	z	Total
	1.142	3.544	0.000	3.724
CHELPG
AIM
ESP

	x	y	z
x	6.853	-0.276	0.000
y	-0.276	6.561	0.000
z	0.000	0.000	1.927

<r²>	82.118
(<r²>)^1/2	9.062

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

using model chemistry: BLYP/3-21G

States and conformations

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