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	hartrees
Energy at 0K	-225.992350
Energy at 298.15K	-225.998166
HF Energy	-225.992350
Nuclear repulsion energy	160.118010

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	3102	10.17
2	A'	3117	3082	7.93
3	A'	2971	2937	0.91
4	A'	1585	1567	38.53
5	A'	1485	1468	7.07
6	A'	1336	1321	29.58
7	A'	1280	1265	21.14
8	A'	1262	1248	4.73
9	A'	1211	1197	10.14
10	A'	1006	994	51.60
11	A'	968	957	14.48
12	A'	920	910	4.35
13	A'	859	849	5.91
14	A'	857	847	8.71
15	A"	3001	2967	0.10
16	A"	1111	1098	0.15
17	A"	960	949	15.31
18	A"	921	911	0.72
19	A"	719	711	7.80
20	A"	553	546	19.16
21	A"	352	348	8.29

Atom	x (Å)	y (Å)	z (Å)
N1	-1.202	0.363	0.000
C2	0.000	1.138	0.000
N3	1.125	0.503	0.000
C4	0.730	-0.902	0.000
C5	-0.768	-0.858	0.000
H6	-0.070	2.227	0.000
H7	1.144	-1.421	0.882
H8	1.144	-1.421	-0.882
H9	-1.445	-1.715	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4303	2.3313	2.3091	1.2963	2.1808	3.0768	3.0768	2.0927
C2	1.4303		1.2915	2.1662	2.1388	1.0913	2.9388	2.9388	3.1986
N3	2.3313	1.2915		1.4593	2.3315	2.0974	2.1172	2.1172	3.3953
C4	2.3091	2.1662	1.4593		1.4981	3.2292	1.1045	1.1045	2.3223
C5	1.2963	2.1388	2.3315	1.4981		3.1632	2.1795	2.1795	1.0926
H6	2.1808	1.0913	2.0974	3.2292	3.1632		3.9449	3.9449	4.1754
H7	3.0768	2.9388	2.1172	1.1045	2.1795	3.9449		1.7644	2.7512
H8	3.0768	2.9388	2.1172	1.1045	2.1795	3.9449	1.7644		2.7512
H9	2.0927	3.1986	3.3953	2.3223	1.0926	4.1754	2.7512	2.7512

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.759	N1	C2	H6	119.118
N1	C5	C4	111.236	N1	C5	H9	122.097
C2	N1	C5	103.223	C2	N3	C4	103.728
N3	C2	H6	123.122	N3	C4	C5	104.053
N3	C4	H7	110.572	N3	C4	H8	110.572
C4	C5	H9	126.667	C5	C4	H7	112.861
C5	C4	H8	112.861	H7	C4	H8	106.017

All results from a given calculation for C₃H₄N₂ (4H-Imidazole)

using model chemistry: PBEPBEultrafine/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	-0.070
2	C	-0.141
3	N	-0.041
4	C	-0.287
5	C	-0.067
6	H	0.130
7	H	0.170
8	H	0.170
9	H	0.136

	x	y	z	Total
	0.117	-2.150	0.000	2.153
CHELPG
AIM
ESP

	x	y	z
x	7.314	-0.341	0.000
y	-0.341	8.186	0.000
z	0.000	0.000	4.541

<r²>	82.214
(<r²>)^1/2	9.067

All results from a given calculation for C3H4N2 (4H-Imidazole)

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

All results from a given calculation for C₃H₄N₂ (4H-Imidazole)