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	hartrees
Energy at 0K	-224.836355
Energy at 298.15K	-224.842559
HF Energy	-224.836355
Nuclear repulsion energy	164.654822

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3906	3547	100.45
2	A'	3447	3130	2.48
3	A'	3415	3101	0.82
4	A'	3413	3099	9.05
5	A'	1730	1571	24.00
6	A'	1652	1500	23.95
7	A'	1579	1433	19.40
8	A'	1490	1353	8.41
9	A'	1387	1260	0.53
10	A'	1243	1128	6.72
11	A'	1226	1113	3.45
12	A'	1172	1064	13.54
13	A'	1146	1040	58.26
14	A'	1016	923	2.08
15	A'	981	890	7.67
16	A"	991	900	0.01
17	A"	962	874	18.39
18	A"	830	754	46.93
19	A"	731	663	12.64
20	A"	692	628	5.00
21	A"	524	476	116.70

Atom	x (Å)	y (Å)
N1	0.000	1.096
C2	-1.075	0.279
C3	1.111	0.291
N4	-0.742	-0.968
C5	0.630	-0.976
H6	-0.015	2.092
H7	-2.085	0.659
H8	2.112	0.685
H9	1.188	-1.897

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3505	1.3724	2.1942	2.1662	0.9959	2.1302	2.1513	3.2209
C2	1.3505		2.1864	1.2915	2.1178	2.1003	1.0782	3.2127	3.1404
C3	1.3724	2.1864		2.2406	1.3550	2.1243	3.2168	1.0755	2.1893
N4	2.1942	1.2915	2.2406		1.3725	3.1460	2.1093	3.2983	2.1424
C5	2.1662	2.1178	1.3550	1.3725		3.1354	3.1690	2.2258	1.0771
H6	0.9959	2.1003	2.1243	3.1460	3.1354		2.5180	2.5497	4.1669
H7	2.1302	1.0782	3.2168	2.1093	3.1690	2.5180		4.1964	4.1527
H8	2.1513	3.2127	1.0755	3.2983	2.2258	2.5497	4.1964		2.7424
H9	3.2209	3.1404	2.1893	2.1424	1.0771	4.1669	4.1527	2.7424

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	112.283	N1	C2	H7	122.182
N1	C3	C5	105.164	N1	C3	H8	122.541
C2	N1	C3	106.823	C2	N1	H6	126.386
C2	N4	C5	105.266	C3	N1	H6	126.791
C3	C5	N4	110.463	C3	C5	H9	127.999
N4	C2	H7	125.535	N4	C5	H9	121.538
C5	C3	H8	132.294

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

using model chemistry: HF/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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Number	Element	Mulliken
1	N	-0.227
2	C	0.251
3	C	0.042
4	N	-0.344
5	C	0.045
6	H	0.119
7	H	0.047
8	H	0.042
9	H	0.025

	x	y	z	Total
	1.035	3.638	0.000	3.782
CHELPG
AIM
ESP

	x	y	z
x	6.757	-0.158	0.000
y	-0.158	6.624	0.000
z	0.000	0.000	2.909

<r²>	78.761
(<r²>)^1/2	8.875

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

using model chemistry: HF/cc-pVDZ

States and conformations

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