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	hartrees
Energy at 0K	-226.066879
Energy at 298.15K	-226.072682
HF Energy	-226.066879
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3576	3506	25.91
2	A'	3234	3170	5.71
3	A'	3208	3146	4.46
4	A'	3201	3138	10.90
5	A'	1530	1500	10.97
6	A'	1478	1449	16.74
7	A'	1412	1384	14.69
8	A'	1342	1316	7.11
9	A'	1259	1234	0.32
10	A'	1154	1132	6.03
11	A'	1130	1108	2.87
12	A'	1080	1059	17.07
13	A'	1058	1038	29.52
14	A'	928	909	1.92
15	A'	889	872	9.75
16	A"	812	796	9.76
17	A"	750	735	39.30
18	A"	677	663	10.82
19	A"	667	654	6.35
20	A"	627	615	15.01
21	A"	480	471	90.74

Atom	x (Å)	y (Å)
N1	-0.746	-0.993
H2	-0.006	2.123
C3	1.127	0.303
H4	2.128	0.718
C5	0.638	-0.988
H6	1.203	-1.916
H7	-2.113	0.667
C8	-1.097	0.283
N9	0.000	1.110

	N1	H2	C3	H4	C5	H6	H7	C8	N9
N1		3.2027	2.2770	3.3440	1.3842	2.1563	2.1505	1.3237	2.2314
H2	3.2027		2.1437	2.5547	3.1774	4.2159	2.5610	2.1392	1.0129
C3	2.2770	2.1437		1.0837	1.3803	2.2200	3.2597	2.2238	1.3860
H4	3.3440	2.5547	1.0837		2.2645	2.7911	4.2407	3.2540	2.1636
C5	1.3842	3.1774	1.3803	2.2645		1.0858	3.2109	2.1516	2.1935
H6	2.1563	4.2159	2.2200	2.7911	1.0858		4.2032	3.1823	3.2565
H7	2.1505	2.5610	3.2597	4.2407	3.2109	4.2032		1.0857	2.1586
C8	1.3237	2.1392	2.2238	3.2540	2.1516	3.1823	1.0857		1.3739
N9	2.2314	1.0129	1.3860	2.1636	2.1935	3.2565	2.1586	1.3739

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	69.984	N1	C2	H7	41.998
N1	C3	C5	34.606	N1	C3	H8	34.181
C2	N1	C3	41.954	C2	N1	H6	101.982
C2	N4	C5	82.257	C3	N1	H6	60.028
C3	C5	N4	20.411	C3	C5	H9	37.631
N4	C2	H7	111.982	N4	C5	H9	58.042
C5	C3	H8	68.787

All results from a given calculation for C₃H₄N₂ (1H-Imidazole)

using model chemistry: B97D3/6-31G*

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	-0.414
2	H	0.331
3	C	0.011
4	H	0.154
5	C	-0.038
6	H	0.140
7	H	0.158
8	C	0.194
9	N	-0.535

	x	y	z	Total
	1.104	3.489	0.000	3.660
CHELPG
AIM
ESP

	x	y	z
x	7.287	-0.191	0.000
y	-0.191	6.986	0.000
z	0.000	0.000	2.630

<r²>	80.261
(<r²>)^1/2	8.959

All results from a given calculation for C3H4N2 (1H-Imidazole)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for C₃H₄N₂ (1H-Imidazole)