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	hartrees
Energy at 0K	-226.191785
Energy at 298.15K	-226.197692
HF Energy	-226.191785
Nuclear repulsion energy	160.431760

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3233	3105	16.72
2	A'	3211	3084	10.96
3	A'	3053	2931	1.89
4	A'	1668	1602	43.82
5	A'	1568	1506	11.68
6	A'	1434	1377	17.39
7	A'	1335	1282	24.07
8	A'	1317	1265	4.85
9	A'	1276	1226	7.87
10	A'	1038	997	59.72
11	A'	999	959	10.48
12	A'	944	906	3.37
13	A'	883	848	1.25
14	A'	879	844	14.39
15	A"	3085	2962	2.46
16	A"	1170	1124	0.28
17	A"	1009	969	9.64
18	A"	961	923	0.54
19	A"	757	727	5.30
20	A"	568	545	21.10
21	A"	374	359	7.64

Atom	x (Å)	y (Å)	z (Å)
N1	-1.202	0.359	0.000
C2	0.000	1.135	0.000
N3	1.120	0.506	0.000
C4	0.734	-0.902	0.000
C5	-0.768	-0.855	0.000
H6	-0.075	2.218	0.000
H7	1.144	-1.415	0.881
H8	1.144	-1.415	-0.881
H9	-1.439	-1.711	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4305	2.3268	2.3103	1.2895	2.1743	3.0703	3.0703	2.0837
C2	1.4305		1.2846	2.1646	2.1331	1.0860	2.9300	2.9300	3.1889
N3	2.3268	1.2846		1.4596	2.3279	2.0878	2.1134	2.1134	3.3858
C4	2.3103	2.1646	1.4596		1.5029	3.2229	1.0991	1.0991	2.3186
C5	1.2895	2.1331	2.3279	1.5029		3.1508	2.1785	2.1785	1.0872
H6	2.1743	1.0860	2.0878	3.2229	3.1508		3.9319	3.9319	4.1594
H7	3.0703	2.9300	2.1134	1.0991	2.1785	3.9319		1.7624	2.7449
H8	3.0703	2.9300	2.1134	1.0991	2.1785	3.9319	1.7624		2.7449
H9	2.0837	3.1889	3.3858	2.3186	1.0872	4.1594	2.7449	2.7449

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.862	N1	C2	H6	118.901
N1	C5	C4	111.424	N1	C5	H9	122.266
C2	N1	C5	103.177	C2	N3	C4	103.960
N3	C2	H6	123.237	N3	C4	C5	103.577
N3	C4	H7	110.582	N3	C4	H8	110.582
C4	C5	H9	126.310	C5	C4	H7	112.785
C5	C4	H8	112.785	H7	C4	H8	106.599

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

using model chemistry: B3LYP/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	-0.368
2	C	0.172
3	N	-0.358
4	C	-0.225
5	C	0.068
6	H	0.161
7	H	0.194
8	H	0.194
9	H	0.160

	x	y	z	Total
	0.027	-2.054	0.000	2.054
CHELPG
AIM
ESP

	x	y	z
x	6.090	-0.357	0.000
y	-0.357	7.258	0.000
z	0.000	0.000	3.429

<r²>	81.577
(<r²>)^1/2	9.032

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

using model chemistry: B3LYP/6-31G*

States and conformations

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