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	hartrees
Energy at 0K	-223.688472
Energy at 298.15K	-223.694295
HF Energy	-223.688472
Nuclear repulsion energy	159.029904

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3195	3143	4.55
2	A'	3164	3112	1.58
3	A'	3003	2954	3.43
4	A'	1535	1510	26.70
5	A'	1463	1439	5.88
6	A'	1365	1342	38.07
7	A'	1260	1239	15.54
8	A'	1249	1228	2.67
9	A'	1183	1164	20.95
10	A'	990	974	49.82
11	A'	947	932	2.54
12	A'	916	901	4.17
13	A'	859	845	15.77
14	A'	829	815	12.48
15	A"	3046	2997	2.12
16	A"	1127	1109	0.05
17	A"	966	951	19.71
18	A"	936	921	1.83
19	A"	733	721	16.03
20	A"	572	562	16.48
21	A"	365	359	18.02

Atom	x (Å)	y (Å)	z (Å)
N1	-1.208	0.357	0.000
C2	0.000	1.157	0.000
N3	1.125	0.513	0.000
C4	0.732	-0.915	0.000
C5	-0.767	-0.871	0.000
H6	-0.084	2.243	0.000
H7	1.151	-1.414	0.894
H8	1.151	-1.414	-0.894
H9	-1.431	-1.736	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4495	2.3386	2.3200	1.3042	2.1959	3.0824	3.0824	2.1046
C2	1.4495		1.2967	2.1978	2.1681	1.0887	2.9560	2.9560	3.2281
N3	2.3386	1.2967		1.4807	2.3438	2.1106	2.1248	2.1248	3.4049
C4	2.3200	2.1978	1.4807		1.4998	3.2614	1.1066	1.1066	2.3143
C5	1.3042	2.1681	2.3438	1.4998		3.1874	2.1846	2.1846	1.0912
H6	2.1959	1.0887	2.1106	3.2614	3.1874		3.9623	3.9623	4.2009
H7	3.0824	2.9560	2.1248	1.1066	2.1846	3.9623		1.7889	2.7514
H8	3.0824	2.9560	2.1248	1.1066	2.1846	3.9623	1.7889		2.7514
H9	2.1046	3.2281	3.4049	2.3143	1.0912	4.2009	2.7514	2.7514

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	116.661	N1	C2	H6	119.114
N1	C5	C4	111.473	N1	C5	H9	122.701
C2	N1	C5	103.749	C2	N3	C4	104.423
N3	C2	H6	124.225	N3	C4	C5	103.695
N3	C4	H7	109.574	N3	C4	H8	109.574
C4	C5	H9	125.826	C5	C4	H7	113.027
C5	C4	H8	113.027	H7	C4	H8	107.850

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

using model chemistry: LSDA/3-21G

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	-0.387
2	C	0.099
3	N	-0.365
4	C	-0.419
5	C	0.004
6	H	0.253
7	H	0.288
8	H	0.288
9	H	0.239

	x	y	z	Total
	0.293	-2.173	0.000	2.192
CHELPG
AIM
ESP

	x	y	z
x	5.615	-0.342	0.000
y	-0.342	6.995	0.000
z	0.000	0.000	3.048

<r²>	82.685
(<r²>)^1/2	9.093

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

using model chemistry: LSDA/3-21G

States and conformations

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