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	hartrees
Energy at 0K	-225.898878
Energy at 298.15K	-225.904993
HF Energy	-225.898878
Nuclear repulsion energy	162.370035

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3727	3565	53.91
2	A'	3358	3213	1.36
3	A'	3342	3197	1.36
4	A'	3332	3187	2.71
5	A'	1581	1512	19.26
6	A'	1516	1450	12.84
7	A'	1455	1392	15.65
8	A'	1385	1325	10.13
9	A'	1301	1244	0.60
10	A'	1185	1134	0.33
11	A'	1166	1115	10.02
12	A'	1129	1080	18.36
13	A'	1089	1042	36.01
14	A'	965	923	3.47
15	A'	928	888	7.94
16	A"	912	873	5.10
17	A"	838	801	25.96
18	A"	775	741	27.81
19	A"	692	662	10.84
20	A"	681	651	175.85
21	A"	649	621	15.01

Atom	x (Å)	y (Å)
N1	0.000	1.108
C2	-1.102	0.289
C3	1.124	0.300
N4	-0.745	-0.988
C5	0.646	-0.989
H6	-0.004	2.113
H7	-2.112	0.660
H8	2.123	0.699
H9	1.201	-1.911

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3733	1.3846	2.2245	2.1942	1.0050	2.1593	2.1622	3.2491
C2	1.3733		2.2258	1.3255	2.1645	2.1295	1.0763	3.2510	3.1843
C3	1.3846	2.2258		2.2693	1.3744	2.1357	3.2561	1.0761	2.2118
N4	2.2245	1.3255	2.2693		1.3904	3.1884	2.1410	3.3274	2.1534
C5	2.1942	2.1645	1.3744	1.3904		3.1693	3.2129	2.2433	1.0763
H6	1.0050	2.1295	2.1357	3.1884	3.1693		2.5608	2.5542	4.2005
H7	2.1593	1.0763	3.2561	2.1410	3.2129	2.5608		4.2355	4.1932
H8	2.1622	3.2510	1.0761	3.3274	2.2433	2.5542	4.2355		2.7682
H9	3.2491	3.1843	2.2118	2.1534	1.0763	4.2005	4.1932	2.7682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.020	N1	C2	H7	123.192
N1	C3	C5	105.365	N1	C3	H8	122.468
C2	N1	C3	107.621	C2	N1	H6	126.419
C2	N4	C5	105.662	C3	N1	H6	125.959
C3	C5	N4	110.331	C3	C5	H9	128.573
N4	C2	H7	125.788	N4	C5	H9	121.096
C5	C3	H8	132.166

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

using model chemistry: HSEh1PBE/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	-0.719
2	C	0.230
3	C	0.081
4	N	-0.422
5	C	-0.104
6	H	0.354
7	H	0.201
8	H	0.199
9	H	0.181

	x	y	z	Total
	1.342	3.814	0.000	4.043
CHELPG
AIM
ESP

	x	y	z
x	6.910	-0.188	0.000
y	-0.188	6.670	0.000
z	0.000	0.000	2.368

<r²>	80.400
(<r²>)^1/2	8.967

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

using model chemistry: HSEh1PBE/6-31G

States and conformations

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