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	hartrees
Energy at 0K	-226.172183
Energy at 298.15K	-226.178132
HF Energy	-226.172183
Nuclear repulsion energy	161.964908

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3227	3088	12.48
2	A'	3206	3069	10.17
3	A'	3059	2928	1.77
4	A'	1684	1611	48.97
5	A'	1584	1516	11.90
6	A'	1393	1333	23.55
7	A'	1332	1275	30.35
8	A'	1314	1257	4.98
9	A'	1263	1209	5.76
10	A'	1059	1014	52.52
11	A'	1023	979	20.02
12	A'	957	916	3.38
13	A'	889	851	2.65
14	A'	884	846	15.32
15	A"	3091	2958	0.45
16	A"	1162	1112	0.41
17	A"	1010	966	12.59
18	A"	976	934	2.26
19	A"	751	719	4.92
20	A"	570	546	21.36
21	A"	367	351	6.62

Atom	x (Å)	y (Å)	z (Å)
N1	-1.189	0.356	0.000
C2	0.000	1.127	0.000
N3	1.108	0.499	0.000
C4	0.725	-0.892	0.000
C5	-0.759	-0.848	0.000
H6	-0.071	2.204	0.000
H7	1.132	-1.406	0.874
H8	1.132	-1.406	-0.874
H9	-1.425	-1.700	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4167	2.3015	2.2848	1.2782	2.1600	3.0418	3.0418	2.0691
C2	1.4167		1.2735	2.1446	2.1154	1.0800	2.9082	2.9082	3.1653
N3	2.3015	1.2735		1.4425	2.3026	2.0731	2.0961	2.0961	3.3547
C4	2.2848	2.1446	1.4425		1.4851	3.1966	1.0925	1.0925	2.2975
C5	1.2782	2.1154	2.3026	1.4851		3.1287	2.1566	2.1566	1.0813
H6	2.1600	1.0800	2.0731	3.1966	3.1287		3.9042	3.9042	4.1321
H7	3.0418	2.9082	2.0961	1.0925	2.1566	3.9042		1.7483	2.7184
H8	3.0418	2.9082	2.0961	1.0925	2.1566	3.9042	1.7483		2.7184
H9	2.0691	3.1653	3.3547	2.2975	1.0813	4.1321	2.7184	2.7184

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.532	N1	C2	H6	119.181
N1	C5	C4	111.327	N1	C5	H9	122.321
C2	N1	C5	103.312	C2	N3	C4	104.121
N3	C2	H6	123.287	N3	C4	C5	103.707
N3	C4	H7	110.792	N3	C4	H8	110.792
C4	C5	H9	126.352	C5	C4	H7	112.686
C5	C4	H8	112.686	H7	C4	H8	106.278

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

using model chemistry: B1B95/cc-pVTZ

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	-0.184
2	C	0.013
3	N	-0.205
4	C	-0.095
5	C	-0.075
6	H	0.134
7	H	0.130
8	H	0.130
9	H	0.152

	x	y	z	Total
	0.046	-2.047	0.000	2.048
CHELPG
AIM
ESP

	x	y	z
x	6.756	-0.325	0.000
y	-0.325	7.745	0.000
z	0.000	0.000	4.328

<r²>	80.436
(<r²>)^1/2	8.969

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

using model chemistry: B1B95/cc-pVTZ

States and conformations

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