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	hartrees
Energy at 0K	-226.003744
Energy at 298.15K	-226.009742
HF Energy	-226.003744
Nuclear repulsion energy	163.849999

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3708	3554	45.80
2	A'	3297	3160	2.98
3	A'	3269	3133	1.77
4	A'	3264	3128	8.51
5	A'	1588	1522	14.97
6	A'	1533	1470	18.62
7	A'	1474	1413	13.27
8	A'	1397	1339	7.22
9	A'	1290	1237	0.58
10	A'	1197	1148	3.98
11	A'	1163	1115	2.31
12	A'	1114	1068	29.62
13	A'	1090	1045	32.37
14	A'	953	913	2.42
15	A'	912	874	8.17
16	A"	865	829	5.94
17	A"	814	781	38.86
18	A"	724	694	39.81
19	A"	691	663	4.60
20	A"	655	628	15.08
21	A"	542	519	103.12

Atom	x (Å)	y (Å)
N1	0.000	1.100
C2	-1.084	0.280
C3	1.114	0.300
N4	-0.739	-0.981
C5	0.631	-0.979
H6	-0.008	2.105
H7	-2.096	0.659
H8	2.114	0.705
H9	1.193	-1.903

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3586	1.3718	2.2082	2.1727	1.0051	2.1418	2.1504	3.2305
C2	1.3586		2.1980	1.3079	2.1275	2.1179	1.0810	3.2257	3.1538
C3	1.3718	2.1980		2.2526	1.3674	2.1256	3.2304	1.0787	2.2036
N4	2.2082	1.3079	2.2526		1.3695	3.1713	2.1293	3.3138	2.1398
C5	2.1727	2.1275	1.3674	1.3695		3.1497	3.1814	2.2444	1.0806
H6	1.0051	2.1179	2.1256	3.1713	3.1497		2.5394	2.5421	4.1833
H7	2.1418	1.0810	3.2304	2.1293	3.1814	2.5394		4.2102	4.1687
H8	2.1504	3.2257	1.0787	3.3138	2.2444	2.5421	4.2102		2.7656
H9	3.2305	3.1538	2.2036	2.1398	1.0806	4.1833	4.1687	2.7656

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.803	N1	C2	H7	122.380
N1	C3	C5	104.971	N1	C3	H8	122.246
C2	N1	C3	107.227	C2	N1	H6	126.633
C2	N4	C5	105.216	C3	N1	H6	126.140
C3	C5	N4	110.782	C3	C5	H9	127.973
N4	C2	H7	125.817	N4	C5	H9	121.245
C5	C3	H8	132.782

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

using model chemistry: PBE1PBE/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	-0.520
2	C	0.081
3	C	-0.080
4	N	-0.314
5	C	-0.190
6	H	0.360
7	H	0.227
8	H	0.226
9	H	0.210

	x	y	z	Total
	1.105	3.649	0.000	3.813
CHELPG
AIM
ESP

	x	y	z
x	7.265	-0.160	0.000
y	-0.160	6.947	0.000
z	0.000	0.000	3.296

<r²>	79.244
(<r²>)^1/2	8.902

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

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