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	hartrees
Energy at 0K	-226.130704
Energy at 298.15K	-226.136650
HF Energy	-226.130704
Nuclear repulsion energy	163.360545

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3676	3517	49.21
2	A'	3306	3163	2.25
3	A'	3278	3136	2.10
4	A'	3273	3131	7.71
5	A'	1583	1515	13.74
6	A'	1531	1464	18.73
7	A'	1466	1403	14.45
8	A'	1397	1336	8.69
9	A'	1293	1237	0.63
10	A'	1191	1139	4.38
11	A'	1163	1113	2.54
12	A'	1115	1067	24.43
13	A'	1090	1042	30.62
14	A'	944	903	1.85
15	A'	903	864	8.09
16	A"	860	823	5.99
17	A"	803	768	34.47
18	A"	721	690	26.76
19	A"	686	656	2.77
20	A"	648	620	15.57
21	A"	523	500	101.84

Atom	x (Å)	y (Å)
N1	0.000	1.103
C2	-1.087	0.281
C3	1.118	0.301
N4	-0.741	-0.986
C5	0.633	-0.982
H6	-0.010	2.112
H7	-2.100	0.662
H8	2.118	0.708
H9	1.197	-1.905

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3627	1.3756	2.2160	2.1785	1.0087	2.1460	2.1544	3.2375
C2	1.3627		2.2049	1.3132	2.1336	2.1239	1.0823	3.2333	3.1615
C3	1.3756	2.2049		2.2606	1.3714	2.1328	3.2382	1.0799	2.2078
N4	2.2160	1.3132	2.2606		1.3736	3.1823	2.1358	3.3231	2.1447
C5	2.1785	2.1336	1.3714	1.3736		3.1593	3.1891	2.2500	1.0821
H6	1.0087	2.1239	2.1328	3.1823	3.1593		2.5440	2.5486	4.1941
H7	2.1460	1.0823	3.2382	2.1358	3.1891	2.5440		4.2184	4.1784
H8	2.1544	3.2333	1.0799	3.3231	2.2500	2.5486	4.2184		2.7714
H9	3.2375	3.1615	2.2078	2.1447	1.0821	4.1941	4.1784	2.7714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.805	N1	C2	H7	122.320
N1	C3	C5	104.942	N1	C3	H8	122.186
C2	N1	C3	107.258	C2	N1	H6	126.539
C2	N4	C5	105.120	C3	N1	H6	126.203
C3	C5	N4	110.875	C3	C5	H9	127.886
N4	C2	H7	125.875	N4	C5	H9	121.239
C5	C3	H8	132.873

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

using model chemistry: B3PW91/6-31G*

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	-0.579
2	C	0.194
3	C	-0.007
4	N	-0.434
5	C	-0.062
6	H	0.356
7	H	0.183
8	H	0.183
9	H	0.166

	x	y	z	Total
	1.130	3.592	0.000	3.765
CHELPG
AIM
ESP	1.103	3.567	0.000	3.734

	x	y	z
x	7.047	-0.189	0.000
y	-0.189	6.763	0.000
z	0.000	0.000	2.615

<r²>	79.356
(<r²>)^1/2	8.908

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

using model chemistry: B3PW91/6-31G*

States and conformations

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