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	hartrees
Energy at 0K	-226.047330
Energy at 298.15K	-226.053295
HF Energy	-226.047330
Nuclear repulsion energy	159.456736

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3334	3156	6.83
2	A'	3296	3120	3.80
3	A'	3104	2938	0.21
4	A'	1634	1547	32.14
5	A'	1547	1464	8.24
6	A'	1450	1373	31.34
7	A'	1330	1259	22.72
8	A'	1315	1244	3.03
9	A'	1282	1213	13.54
10	A'	1023	968	56.08
11	A'	987	935	2.31
12	A'	961	909	4.78
13	A'	886	839	12.27
14	A'	880	833	8.92
15	A"	3152	2984	0.10
16	A"	1176	1114	0.11
17	A"	1027	972	18.40
18	A"	978	926	0.02
19	A"	783	741	12.70
20	A"	586	554	24.41
21	A"	390	369	12.61

Atom	x (Å)	y (Å)	z (Å)
N1	-1.203	0.359	0.000
C2	0.000	1.158	0.000
N3	1.120	0.509	0.000
C4	0.733	-0.917	0.000
C5	-0.768	-0.867	0.000
H6	-0.075	2.232	0.000
H7	1.148	-1.416	0.882
H8	1.148	-1.416	-0.882
H9	-1.435	-1.717	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4445	2.3285	2.3187	1.3011	2.1872	3.0750	3.0750	2.0882
C2	1.4445		1.2945	2.2001	2.1659	1.0771	2.9529	2.9529	3.2127
N3	2.3285	1.2945		1.4775	2.3368	2.0970	2.1178	2.1178	3.3889
C4	2.3187	2.2001	1.4775		1.5018	3.2509	1.0950	1.0950	2.3111
C5	1.3011	2.1659	2.3368	1.5018		3.1762	2.1793	2.1793	1.0800
H6	2.1872	1.0771	2.0970	3.2509	3.1762		3.9475	3.9475	4.1765
H7	3.0750	2.9529	2.1178	1.0950	2.1793	3.9475		1.7637	2.7459
H8	3.0750	2.9529	2.1178	1.0950	2.1793	3.9475	1.7637		2.7459
H9	2.0882	3.2127	3.3889	2.3111	1.0800	4.1765	2.7459	2.7459

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	116.347	N1	C2	H6	119.601
N1	C5	C4	111.431	N1	C5	H9	122.294
C2	N1	C5	104.036	C2	N3	C4	104.873
N3	C2	H6	124.053	N3	C4	C5	103.313
N3	C4	H7	109.926	N3	C4	H8	109.926
C4	C5	H9	126.275	C5	C4	H7	113.177
C5	C4	H8	113.177	H7	C4	H8	107.282

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

using model chemistry: mPW1PW91/6-31G

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	-0.354
2	C	0.097
3	N	-0.335
4	C	-0.317
5	C	0.013
6	H	0.213
7	H	0.239
8	H	0.239
9	H	0.206

	x	y	z	Total
	0.166	-2.342	0.000	2.348
CHELPG
AIM
ESP

	x	y	z
x	6.024	-0.406	0.000
y	-0.406	7.187	0.000
z	0.000	0.000	3.277

<r²>	82.562
(<r²>)^1/2	9.086

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

using model chemistry: mPW1PW91/6-31G

States and conformations

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