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	hartrees
Energy at 0K	-224.869815
Energy at 298.15K	-224.876040
HF Energy	-224.869815
Nuclear repulsion energy	165.033306

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3911	3553	94.60
2	A'	3430	3116	3.61
3	A'	3400	3088	3.40
4	A'	3396	3085	7.79
5	A'	1727	1569	25.34
6	A'	1648	1497	25.44
7	A'	1574	1430	22.38
8	A'	1486	1350	9.32
9	A'	1397	1269	0.58
10	A'	1244	1130	5.38
11	A'	1223	1111	4.79
12	A'	1175	1067	14.54
13	A'	1147	1042	60.57
14	A'	1020	927	2.04
15	A'	985	894	7.49
16	A"	1002	911	0.03
17	A"	971	882	19.03
18	A"	837	760	53.85
19	A"	731	664	13.38
20	A"	691	628	5.33
21	A"	542	492	126.26

Atom	x (Å)	y (Å)
N1	0.000	1.095
C2	-1.075	0.279
C3	1.110	0.288
N4	-0.741	-0.964
C5	0.630	-0.974
H6	-0.013	2.086
H7	-2.078	0.655
H8	2.104	0.678
H9	1.183	-1.890

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3494	1.3719	2.1886	2.1627	0.9915	2.1239	2.1450	3.2108
C2	1.3494		2.1842	1.2872	2.1158	2.0964	1.0713	3.2038	3.1305
C3	1.3719	2.1842		2.2348	1.3499	2.1196	3.2084	1.0685	2.1794
N4	2.1886	1.2872	2.2348		1.3716	3.1365	2.0997	3.2856	2.1351
C5	2.1627	2.1158	1.3499	1.3716		3.1270	3.1603	2.2141	1.0698
H6	0.9915	2.0964	2.1196	3.1365	3.1270		2.5128	2.5421	4.1522
H7	2.1239	1.0713	3.2084	2.0997	3.1603	2.5128		4.1820	4.1362
H8	2.1450	3.2038	1.0685	3.2856	2.2141	2.5421	4.1820		2.7289
H9	3.2108	3.1305	2.1794	2.1351	1.0698	4.1522	4.1362	2.7289

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	112.200	N1	C2	H7	122.237
N1	C3	C5	105.231	N1	C3	H8	122.544
C2	N1	C3	106.764	C2	N1	H6	126.489
C2	N4	C5	105.410	C3	N1	H6	126.746
C3	C5	N4	110.395	C3	C5	H9	128.122
N4	C2	H7	125.563	N4	C5	H9	121.483
C5	C3	H8	132.226

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

using model chemistry: HF/6-311G**

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	-0.408
2	C	0.254
3	C	0.013
4	N	-0.392
5	C	-0.035
6	H	0.238
7	H	0.113
8	H	0.113
9	H	0.104

	x	y	z	Total
	1.092	3.682	0.000	3.841
CHELPG
AIM
ESP

	x	y	z
x	6.758	-0.107	0.000
y	-0.107	6.714	0.000
z	0.000	0.000	3.298

<r²>	78.525
(<r²>)^1/2	8.861

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

using model chemistry: HF/6-311G**

States and conformations

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