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	hartrees
Energy at 0K	-226.036751
Energy at 298.15K	-226.042783
HF Energy	-226.036751
Nuclear repulsion energy	164.105721

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3696	3552	60.00
2	A'	3291	3162	1.01
3	A'	3259	3132	0.29
4	A'	3257	3130	5.33
5	A'	1577	1516	12.81
6	A'	1525	1465	16.27
7	A'	1459	1402	11.95
8	A'	1391	1337	6.73
9	A'	1288	1238	0.50
10	A'	1193	1147	3.95
11	A'	1156	1111	2.67
12	A'	1109	1066	23.93
13	A'	1087	1045	32.32
14	A'	949	912	1.72
15	A'	908	873	8.26
16	A"	887	852	3.48
17	A"	833	801	31.31
18	A"	745	716	38.76
19	A"	690	663	4.33
20	A"	655	630	10.52
21	A"	545	523	88.07

Atom	x (Å)	y (Å)
N1	0.000	1.097
C2	-1.083	0.282
C3	1.112	0.299
N4	-0.737	-0.979
C5	0.631	-0.979
H6	-0.010	2.101
H7	-2.093	0.661
H8	2.110	0.701
H9	1.195	-1.898

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3556	1.3689	2.2032	2.1699	1.0038	2.1379	2.1472	3.2249
C2	1.3556		2.1946	1.3069	2.1272	2.1124	1.0791	3.2204	3.1525
C3	1.3689	2.1946		2.2475	1.3651	2.1228	3.2251	1.0765	2.1983
N4	2.2032	1.3069	2.2475		1.3682	3.1647	2.1277	3.3062	2.1397
C5	2.1699	2.1272	1.3651	1.3682		3.1459	3.1794	2.2385	1.0784
H6	1.0038	2.1124	2.1228	3.1647	3.1459		2.5325	2.5406	4.1766
H7	2.1379	1.0791	3.2251	2.1277	3.1794	2.5325		4.2034	4.1664
H8	2.1472	3.2204	1.0765	3.3062	2.2385	2.5406	4.2034		2.7555
H9	3.2249	3.1525	2.1983	2.1397	1.0784	4.1766	4.1664	2.7555

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.671	N1	C2	H7	122.414
N1	C3	C5	105.062	N1	C3	H8	122.366
C2	N1	C3	107.315	C2	N1	H6	126.446
C2	N4	C5	105.328	C3	N1	H6	126.239
C3	C5	N4	110.625	C3	C5	H9	127.836
N4	C2	H7	125.915	N4	C5	H9	121.539
C5	C3	H8	132.572

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

using model chemistry: PBE1PBE/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	-0.030
2	C	-0.038
3	C	-0.148
4	N	-0.208
5	C	-0.117
6	H	0.158
7	H	0.125
8	H	0.132
9	H	0.125

	x	y	z	Total
	1.087	3.558	0.000	3.720
CHELPG
AIM
ESP

	x	y	z
x	7.763	-0.152	0.000
y	-0.152	7.394	0.000
z	0.000	0.000	3.992

<r²>	79.125
(<r²>)^1/2	8.895

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

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

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