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	hartrees
Energy at 0K	-226.240307
Energy at 298.15K	-226.246210
HF Energy	-226.240307
Nuclear repulsion energy	160.186382

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3212	3107	13.01
2	A'	3190	3086	11.29
3	A'	3033	2933	3.51
4	A'	1634	1580	44.78
5	A'	1534	1484	10.41
6	A'	1392	1347	20.66
7	A'	1316	1273	25.35
8	A'	1298	1256	5.78
9	A'	1244	1204	5.08
10	A'	1033	999	53.48
11	A'	996	963	14.78
12	A'	942	911	3.18
13	A'	871	843	1.96
14	A'	868	840	12.32
15	A"	3069	2968	1.54
16	A"	1146	1109	0.42
17	A"	995	962	16.48
18	A"	956	925	1.78
19	A"	741	717	5.88
20	A"	559	541	19.93
21	A"	364	352	5.66

Atom	x (Å)	y (Å)	z (Å)
N1	-1.202	0.363	0.000
C2	0.000	1.138	0.000
N3	1.123	0.502	0.000
C4	0.731	-0.904	0.000
C5	-0.767	-0.857	0.000
H6	-0.070	2.225	0.000
H7	1.143	-1.417	0.885
H8	1.143	-1.417	-0.885
H9	-1.444	-1.713	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4302	2.3291	2.3111	1.2953	2.1790	3.0736	3.0736	2.0905
C2	1.4302		1.2904	2.1688	2.1378	1.0892	2.9351	2.9351	3.1962
N3	2.3291	1.2904		1.4597	2.3285	2.0956	2.1131	2.1131	3.3908
C4	2.3111	2.1688	1.4597		1.4992	3.2298	1.1022	1.1022	2.3206
C5	1.2953	2.1378	2.3285	1.4992		3.1601	2.1780	2.1780	1.0911
H6	2.1790	1.0892	2.0956	3.2298	3.1601		3.9389	3.9389	4.1711
H7	3.0736	2.9351	2.1131	1.1022	2.1780	3.9389		1.7691	2.7494
H8	3.0736	2.9351	2.1131	1.1022	2.1780	3.9389	1.7691		2.7494
H9	2.0905	3.1962	3.3908	2.3206	1.0911	4.1711	2.7494	2.7494

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.667	N1	C2	H6	119.118
N1	C5	C4	111.383	N1	C5	H9	122.099
C2	N1	C5	103.214	C2	N3	C4	103.943
N3	C2	H6	123.215	N3	C4	C5	103.794
N3	C4	H7	110.363	N3	C4	H8	110.363
C4	C5	H9	126.518	C5	C4	H7	112.810
C5	C4	H8	112.810	H7	C4	H8	106.746

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

using model chemistry: TPSSh/aug-cc-pVDZ

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	-0.461
2	C	0.553
3	N	-0.381
4	C	0.752
5	C	0.341
6	H	-0.165
7	H	-0.192
8	H	-0.192
9	H	-0.254

	x	y	z	Total
	0.024	-2.100	0.000	2.100
CHELPG
AIM
ESP

	x	y	z
x	7.826	-0.267	0.000
y	-0.267	8.389	0.000
z	0.000	0.000	5.028

<r²>	82.105
(<r²>)^1/2	9.061

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

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

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