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	hartrees
Energy at 0K	-226.141639
Energy at 298.15K	-226.147701
HF Energy	-226.141639
Nuclear repulsion energy	161.772449

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3683	3543	42.97
2	A'	3330	3203	2.16
3	A'	3313	3188	2.09
4	A'	3304	3179	3.29
5	A'	1563	1503	18.16
6	A'	1494	1437	12.01
7	A'	1429	1375	15.20
8	A'	1361	1309	10.25
9	A'	1292	1243	1.20
10	A'	1171	1127	1.08
11	A'	1136	1093	10.18
12	A'	1112	1070	14.94
13	A'	1072	1032	35.41
14	A'	957	920	2.76
15	A'	921	886	8.94
16	A"	895	861	4.64
17	A"	821	790	26.76
18	A"	761	732	24.87
19	A"	683	657	0.07
20	A"	660	635	127.09
21	A"	635	611	56.64

Atom	x (Å)	y (Å)
N1	0.000	1.113
C2	-1.107	0.289
C3	1.129	0.299
N4	-0.748	-0.991
C5	0.649	-0.992
H6	-0.003	2.121
H7	-2.117	0.661
H8	2.128	0.700
H9	1.204	-1.915

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3801	1.3920	2.2337	2.2031	1.0071	2.1652	2.1679	3.2588
C2	1.3801		2.2356	1.3295	2.1735	2.1384	1.0770	3.2609	3.1933
C3	1.3920	2.2356		2.2776	1.3770	2.1447	3.2664	1.0766	2.2150
N4	2.2337	1.3295	2.2776		1.3975	3.1997	2.1459	3.3365	2.1597
C5	2.2031	2.1735	1.3770	1.3975		3.1800	3.2229	2.2468	1.0769
H6	1.0071	2.1384	2.1447	3.1997	3.1800		2.5691	2.5614	4.2121
H7	2.1652	1.0770	3.2664	2.1459	3.2229	2.5691		4.2457	4.2033
H8	2.1679	3.2609	1.0766	3.3365	2.2468	2.5614	4.2457		2.7730
H9	3.2588	3.1933	2.2150	2.1597	1.0769	4.2121	4.2033	2.7730

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.032	N1	C2	H7	123.102
N1	C3	C5	105.432	N1	C3	H8	122.334
C2	N1	C3	107.506	C2	N1	H6	126.505
C2	N4	C5	105.676	C3	N1	H6	125.990
C3	C5	N4	110.355	C3	C5	H9	128.611
N4	C2	H7	125.866	N4	C5	H9	121.035
C5	C3	H8	132.234

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

using model chemistry: B3LYP/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	-0.662
2	C	0.232
3	C	0.102
4	N	-0.396
5	C	-0.072
6	H	0.327
7	H	0.166
8	H	0.161
9	H	0.144

	x	y	z	Total
	1.326	3.747	0.000	3.975
CHELPG
AIM
ESP

	x	y	z
x	6.981	-0.203	0.000
y	-0.203	6.751	0.000
z	0.000	0.000	2.342

<r²>	80.907
(<r²>)^1/2	8.995

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

using model chemistry: B3LYP/6-31G

States and conformations

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