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	hartrees
Energy at 0K	-226.222350
Energy at 298.15K	-226.228240
HF Energy	-226.222350
Nuclear repulsion energy	160.513792

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3209	3096	16.24
2	A'	3188	3077	12.38
3	A'	3033	2926	2.75
4	A'	1645	1587	41.34
5	A'	1543	1489	10.18
6	A'	1405	1356	16.50
7	A'	1324	1278	24.25
8	A'	1303	1258	5.24
9	A'	1254	1210	7.17
10	A'	1032	996	55.99
11	A'	995	960	11.02
12	A'	939	907	3.49
13	A'	872	841	5.60
14	A'	870	839	11.44
15	A"	3067	2960	1.81
16	A"	1156	1115	0.40
17	A"	1004	969	10.54
18	A"	961	928	1.87
19	A"	745	719	4.63
20	A"	558	539	19.01
21	A"	362	349	6.58

Atom	x (Å)	y (Å)	z (Å)
N1	-1.203	0.355	0.000
C2	0.000	1.134	0.000
N3	1.117	0.507	0.000
C4	0.739	-0.899	0.000
C5	-0.769	-0.855	0.000
H6	-0.081	2.217	0.000
H7	1.148	-1.409	0.881
H8	1.148	-1.409	-0.881
H9	-1.433	-1.716	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4334	2.3257	2.3122	1.2859	2.1735	3.0690	3.0690	2.0837
C2	1.4334		1.2812	2.1637	2.1327	1.0853	2.9264	2.9264	3.1899
N3	2.3257	1.2812		1.4569	2.3269	2.0873	2.1098	2.1098	3.3832
C4	2.3122	2.1637	1.4569		1.5084	3.2219	1.0972	1.0972	2.3199
C5	1.2859	2.1327	2.3269	1.5084		3.1477	2.1814	2.1814	1.0870
H6	2.1735	1.0853	2.0873	3.2219	3.1477		3.9285	3.9285	4.1582
H7	3.0690	2.9264	2.1098	1.0972	2.1814	3.9285		1.7623	2.7442
H8	3.0690	2.9264	2.1098	1.0972	2.1814	3.9285	1.7623		2.7442
H9	2.0837	3.1899	3.3832	2.3199	1.0870	4.1582	2.7442	2.7442

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.791	N1	C2	H6	118.646
N1	C5	C4	111.428	N1	C5	H9	122.621
C2	N1	C5	103.176	C2	N3	C4	104.230
N3	C2	H6	123.563	N3	C4	C5	103.375
N3	C4	H7	110.597	N3	C4	H8	110.597
C4	C5	H9	125.951	C5	C4	H7	112.739
C5	C4	H8	112.739	H7	C4	H8	106.849

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

using model chemistry: TPSSh/6-31G(2df,p)

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	-0.231
2	C	0.064
3	N	-0.233
4	C	-0.253
5	C	0.002
6	H	0.153
7	H	0.173
8	H	0.173
9	H	0.151

	x	y	z	Total
	0.021	-1.966	0.000	1.967
CHELPG
AIM
ESP

	x	y	z
x	6.376	-0.306	0.000
y	-0.306	7.473	0.000
z	0.000	0.000	3.839

<r²>	81.306
(<r²>)^1/2	9.017

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

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

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