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	hartrees
Energy at 0K	-226.098633
Energy at 298.15K	-226.104556
HF Energy	-226.098633
Nuclear repulsion energy	160.980200

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3243	3082	11.56
2	A'	3231	3071	7.68
3	A'	3077	2925	0.63
4	A'	1719	1634	48.47
5	A'	1622	1542	15.74
6	A'	1416	1346	17.38
7	A'	1341	1274	31.20
8	A'	1322	1256	4.83
9	A'	1270	1207	6.07
10	A'	1058	1005	56.82
11	A'	1026	975	17.68
12	A'	957	909	2.28
13	A'	893	848	3.04
14	A'	886	842	13.65
15	A"	3120	2965	0.53
16	A"	1166	1108	0.17
17	A"	1016	966	12.81
18	A"	978	930	0.80
19	A"	760	722	4.39
20	A"	569	541	23.67
21	A"	355	338	7.98

Atom	x (Å)	y (Å)	z (Å)
N1	-1.199	0.354	0.000
C2	0.000	1.132	0.000
N3	1.114	0.505	0.000
C4	0.734	-0.897	0.000
C5	-0.764	-0.853	0.000
H6	-0.075	2.214	0.000
H7	1.141	-1.407	0.882
H8	1.141	-1.407	-0.882
H9	-1.430	-1.711	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4291	2.3177	2.3024	1.2830	2.1731	3.0581	3.0581	2.0784
C2	1.4291		1.2781	2.1576	2.1272	1.0850	2.9196	2.9196	3.1828
N3	2.3177	1.2781		1.4527	2.3181	2.0822	2.1057	2.1057	3.3743
C4	2.3024	2.1576	1.4527		1.4992	3.2148	1.0968	1.0968	2.3124
C5	1.2830	2.1272	2.3181	1.4992		3.1439	2.1713	2.1713	1.0862
H6	2.1731	1.0850	2.0822	3.2148	3.1439		3.9203	3.9203	4.1529
H7	3.0581	2.9196	2.1057	1.0968	2.1713	3.9203		1.7637	2.7350
H8	3.0581	2.9196	2.1057	1.0968	2.1713	3.9203	1.7637		2.7350
H9	2.0784	3.1828	3.3743	2.3124	1.0862	4.1529	2.7350	2.7350

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.662	N1	C2	H6	118.989
N1	C5	C4	111.464	N1	C5	H9	122.414
C2	N1	C5	103.187	C2	N3	C4	104.204
N3	C2	H6	123.349	N3	C4	C5	103.483
N3	C4	H7	110.588	N3	C4	H8	110.588
C4	C5	H9	126.122	C5	C4	H7	112.598
C5	C4	H8	112.598	H7	C4	H8	107.032

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

using model chemistry: M06-2X/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	-0.403
2	C	0.221
3	N	-0.394
4	C	-0.170
5	C	0.090
6	H	0.150
7	H	0.179
8	H	0.179
9	H	0.149

	x	y	z	Total
	0.044	-2.080	0.000	2.081
CHELPG
AIM
ESP

	x	y	z
x	6.061	-0.386	0.000
y	-0.386	7.267	0.000
z	0.000	0.000	3.463

<r²>	81.178
(<r²>)^1/2	9.010

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

using model chemistry: M06-2X/6-31G**

States and conformations

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