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	hartrees
Energy at 0K	-226.208403
Energy at 298.15K	-226.214316
HF Energy	-226.208403
Nuclear repulsion energy	160.409008

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3232	3116	9.96
2	A'	3207	3092	7.22
3	A'	3045	2936	1.76
4	A'	1655	1596	50.86
5	A'	1555	1500	12.96
6	A'	1406	1356	22.78
7	A'	1326	1279	25.54
8	A'	1307	1261	5.35
9	A'	1265	1220	6.95
10	A'	1037	1000	62.84
11	A'	997	961	12.87
12	A'	939	906	3.47
13	A'	882	850	1.11
14	A'	877	846	11.70
15	A"	3078	2968	0.83
16	A"	1158	1116	0.38
17	A"	1004	969	15.52
18	A"	962	928	0.90
19	A"	752	725	6.52
20	A"	567	547	22.34
21	A"	370	357	6.85

Atom	x (Å)	y (Å)	z (Å)
N1	-1.199	0.360	0.000
C2	0.000	1.139	0.000
N3	1.119	0.504	0.000
C4	0.733	-0.903	0.000
C5	-0.768	-0.857	0.000
H6	-0.073	2.221	0.000
H7	1.143	-1.416	0.881
H8	1.143	-1.416	-0.881
H9	-1.440	-1.711	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4295	2.3220	2.3077	1.2910	2.1752	3.0677	3.0677	2.0850
C2	1.4295		1.2862	2.1694	2.1388	1.0849	2.9340	2.9340	3.1931
N3	2.3220	1.2862		1.4596	2.3270	2.0900	2.1129	2.1129	3.3848
C4	2.3077	2.1694	1.4596		1.5016	3.2266	1.0987	1.0987	2.3182
C5	1.2910	2.1388	2.3270	1.5016		3.1560	2.1770	2.1770	1.0866
H6	2.1752	1.0849	2.0900	3.2266	3.1560		3.9348	3.9348	4.1632
H7	3.0677	2.9340	2.1129	1.0987	2.1770	3.9348		1.7620	2.7448
H8	3.0677	2.9340	2.1129	1.0987	2.1770	3.9348	1.7620		2.7448
H9	2.0850	3.1931	3.3848	2.3182	1.0866	4.1632	2.7448	2.7448

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.430	N1	C2	H6	119.157
N1	C5	C4	111.229	N1	C5	H9	122.317
C2	N1	C5	103.540	C2	N3	C4	104.215
N3	C2	H6	123.414	N3	C4	C5	103.587
N3	C4	H7	110.575	N3	C4	H8	110.575
C4	C5	H9	126.454	C5	C4	H7	112.776
C5	C4	H8	112.776	H7	C4	H8	106.619

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

using model chemistry: B3LYP/6-31+G**

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	-0.237
2	C	0.051
3	N	-0.247
4	C	-0.254
5	C	0.027
6	H	0.142
7	H	0.185
8	H	0.185
9	H	0.147

	x	y	z	Total
	0.031	-2.234	0.000	2.234
CHELPG
AIM
ESP

	x	y	z
x	7.452	-0.369	0.000
y	-0.369	8.013	0.000
z	0.000	0.000	4.635

<r²>	82.167
(<r²>)^1/2	9.065

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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