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	hartrees
Energy at 0K	-226.146804
Energy at 298.15K	-226.152801
HF Energy	-226.146804
Nuclear repulsion energy	163.551004

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3728	3728	64.61
2	A'	3326	3326	1.42
3	A'	3293	3293	1.83
4	A'	3287	3287	7.48
5	A'	1600	1600	14.38
6	A'	1544	1544	21.04
7	A'	1480	1480	15.78
8	A'	1410	1410	9.34
9	A'	1296	1296	0.56
10	A'	1197	1197	4.66
11	A'	1167	1167	2.22
12	A'	1119	1119	24.66
13	A'	1094	1094	32.47
14	A'	950	950	2.28
15	A'	910	910	7.32
16	A"	886	886	4.71
17	A"	823	823	25.75
18	A"	734	734	31.99
19	A"	688	688	3.89
20	A"	652	652	11.97
21	A"	535	535	107.65

Atom	x (Å)	y (Å)
N1	0.000	1.102
C2	-1.086	0.281
C3	1.116	0.299
N4	-0.741	-0.984
C5	0.633	-0.980
H6	-0.012	2.108
H7	-2.097	0.663
H8	2.116	0.703
H9	1.197	-1.902

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3614	1.3753	2.2137	2.1767	1.0059	2.1422	2.1532	3.2338
C2	1.3614		2.2021	1.3104	2.1318	2.1196	1.0808	3.2292	3.1580
C3	1.3753	2.2021		2.2575	1.3676	2.1319	3.2336	1.0781	2.2024
N4	2.2137	1.3104	2.2575		1.3744	3.1767	2.1325	3.3179	2.1446
C5	2.1767	2.1318	1.3676	1.3744		3.1550	3.1861	2.2434	1.0803
H6	1.0059	2.1196	2.1319	3.1767	3.1550		2.5371	2.5495	4.1881
H7	2.1422	1.0808	3.2336	2.1325	3.1861	2.5371		4.2127	4.1742
H8	2.1532	3.2292	1.0781	3.3179	2.2434	2.5495	4.2127		2.7625
H9	3.2338	3.1580	2.2024	2.1446	1.0803	4.1881	4.1742	2.7625

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.884	N1	C2	H7	122.187
N1	C3	C5	105.043	N1	C3	H8	122.250
C2	N1	C3	107.149	C2	N1	H6	126.458
C2	N4	C5	105.096	C3	N1	H6	126.393
C3	C5	N4	110.829	C3	C5	H9	127.859
N4	C2	H7	125.929	N4	C5	H9	121.312
C5	C3	H8	132.707

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

using model chemistry: wB97X-D/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	-0.523
2	C	0.241
3	C	0.029
4	N	-0.449
5	C	-0.013
6	H	0.296
7	H	0.145
8	H	0.146
9	H	0.127

	x	y	z	Total
	1.143	3.627	0.000	3.803
CHELPG
AIM
ESP

	x	y	z
x	7.012	-0.203	0.000
y	-0.203	6.746	0.000
z	0.000	0.000	2.636

<r²>	79.207
(<r²>)^1/2	8.900

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

using model chemistry: wB97X-D/6-31G**

States and conformations

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