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	hartrees
Energy at 0K	-226.148520
Energy at 298.15K	-226.154491
HF Energy	-226.148520
Nuclear repulsion energy	163.281617

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3692	3545	61.26
2	A'	3303	3171	1.01
3	A'	3278	3147	1.00
4	A'	3273	3142	4.51
5	A'	1572	1509	13.17
6	A'	1518	1458	22.51
7	A'	1455	1397	14.38
8	A'	1390	1334	7.21
9	A'	1286	1235	0.65
10	A'	1186	1139	3.85
11	A'	1156	1110	3.66
12	A'	1108	1064	28.88
13	A'	1085	1041	33.49
14	A'	941	903	2.35
15	A'	902	866	6.04
16	A"	870	835	5.67
17	A"	812	780	44.15
18	A"	729	700	44.92
19	A"	679	652	3.56
20	A"	643	617	14.87
21	A"	535	513	97.40

Atom	x (Å)	y (Å)
N1	0.000	1.103
C2	-1.089	0.282
C3	1.118	0.301
N4	-0.740	-0.985
C5	0.634	-0.984
H6	-0.011	2.111
H7	-2.102	0.661
H8	2.119	0.705
H9	1.198	-1.906

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3637	1.3760	2.2159	2.1812	1.0079	2.1477	2.1560	3.2389
C2	1.3637		2.2067	1.3143	2.1374	2.1232	1.0814	3.2354	3.1646
C3	1.3760	2.2067		2.2600	1.3731	2.1331	3.2395	1.0795	2.2087
N4	2.2159	1.3143	2.2600		1.3739	3.1812	2.1360	3.3215	2.1455
C5	2.1812	2.1374	1.3731	1.3739		3.1613	3.1915	2.2491	1.0810
H6	1.0079	2.1232	2.1331	3.1812	3.1613		2.5447	2.5519	4.1950
H7	2.1477	1.0814	3.2395	2.1360	3.1915	2.5447		4.2207	4.1800
H8	2.1560	3.2354	1.0795	3.3215	2.2491	2.5519	4.2207		2.7690
H9	3.2389	3.1646	2.2087	2.1455	1.0810	4.1950	4.1800	2.7690

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.659	N1	C2	H7	122.467
N1	C3	C5	105.011	N1	C3	H8	122.359
C2	N1	C3	107.306	C2	N1	H6	126.425
C2	N4	C5	105.311	C3	N1	H6	126.270
C3	C5	N4	110.713	C3	C5	H9	127.910
N4	C2	H7	125.874	N4	C5	H9	121.377
C5	C3	H8	132.629

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

using model chemistry: B3PW91/6-31+G**

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	-0.337
2	C	0.036
3	C	-0.110
4	N	-0.283
5	C	-0.111
6	H	0.319
7	H	0.162
8	H	0.170
9	H	0.154

	x	y	z	Total
	1.196	3.696	0.000	3.885
CHELPG
AIM
ESP

	x	y	z
x	7.990	0.010	0.000
y	0.010	7.712	0.000
z	0.000	0.000	4.489

<r²>	79.973
(<r²>)^1/2	8.943

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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