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	hartrees
Energy at 0K	-226.237234
Energy at 298.15K	-226.243243
HF Energy	-226.237234
Nuclear repulsion energy	164.015861

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3701	3530	65.39
2	A'	3305	3153	0.57
3	A'	3274	3124	1.26
4	A'	3272	3122	3.86
5	A'	1580	1507	13.45
6	A'	1524	1454	19.53
7	A'	1455	1388	14.34
8	A'	1391	1327	6.93
9	A'	1295	1236	0.56
10	A'	1187	1132	4.41
11	A'	1162	1109	3.23
12	A'	1113	1062	26.92
13	A'	1089	1039	37.12
14	A'	954	910	2.38
15	A'	915	873	6.92
16	A"	873	833	5.63
17	A"	817	780	38.72
18	A"	738	704	40.06
19	A"	688	656	3.22
20	A"	650	620	15.85
21	A"	534	510	88.10

Atom	x (Å)	y (Å)
N1	0.000	1.099
C2	-1.084	0.281
C3	1.113	0.298
N4	-0.738	-0.979
C5	0.632	-0.979
H6	-0.010	2.103
H7	-2.094	0.658
H8	2.111	0.699
H9	1.193	-1.899

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3580	1.3710	2.2043	2.1715	1.0043	2.1402	2.1488	3.2261
C2	1.3580		2.1973	1.3062	2.1285	2.1153	1.0784	3.2228	3.1519
C3	1.3710	2.1973		2.2483	1.3649	2.1254	3.2276	1.0759	2.1985
N4	2.2043	1.3062	2.2483		1.3691	3.1662	2.1259	3.3063	2.1383
C5	2.1715	2.1285	1.3649	1.3691		3.1478	3.1796	2.2376	1.0775
H6	1.0043	2.1153	2.1254	3.1662	3.1478		2.5365	2.5433	4.1785
H7	2.1402	1.0784	3.2276	2.1259	3.1796	2.5365		4.2060	4.1643
H8	2.1488	3.2228	1.0759	3.3063	2.2376	2.5433	4.2060		2.7559
H9	3.2261	3.1519	2.1985	2.1383	1.0775	4.1785	4.1643	2.7559

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.644	N1	C2	H7	122.495
N1	C3	C5	105.062	N1	C3	H8	122.384
C2	N1	C3	107.247	C2	N1	H6	126.484
C2	N4	C5	105.406	C3	N1	H6	126.269
C3	C5	N4	110.641	C3	C5	H9	127.961
N4	C2	H7	125.861	N4	C5	H9	121.398
C5	C3	H8	132.554

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

using model chemistry: mPW1PW91/TZVP

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	-0.126
2	C	-0.101
3	C	-0.133
4	N	-0.116
5	C	-0.128
6	H	0.244
7	H	0.117
8	H	0.123
9	H	0.119

	x	y	z	Total
	1.153	3.672	0.000	3.848
CHELPG
AIM
ESP

	x	y	z
x	7.650	-0.075	0.000
y	-0.075	7.363	0.000
z	0.000	0.000	4.143

<r²>	79.286
(<r²>)^1/2	8.904

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

using model chemistry: mPW1PW91/TZVP

States and conformations

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