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	hartrees
Energy at 0K	-225.934070
Energy at 298.15K	-225.939869
HF Energy	-225.934070
Nuclear repulsion energy	159.544542

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3134	3116	12.44
2	A'	3116	3098	8.71
3	A'	2966	2949	0.72
4	A'	1591	1581	36.56
5	A'	1493	1485	7.61
6	A'	1306	1298	26.12
7	A'	1264	1257	22.33
8	A'	1248	1241	3.09
9	A'	1190	1183	7.23
10	A'	1017	1011	38.35
11	A'	979	973	22.49
12	A'	922	916	3.75
13	A'	858	853	6.82
14	A'	855	850	11.69
15	A"	3002	2984	0.22
16	A"	1097	1090	0.35
17	A"	948	943	10.88
18	A"	911	906	1.83
19	A"	710	706	6.75
20	A"	549	546	16.05
21	A"	351	349	8.95

Atom	x (Å)	y (Å)	z (Å)
N1	-1.209	0.369	0.000
C2	0.000	1.137	0.000
N3	1.133	0.500	0.000
C4	0.730	-0.902	0.000
C5	-0.770	-0.858	0.000
H6	-0.065	2.236	0.000
H7	1.148	-1.431	0.887
H8	1.148	-1.431	-0.887
H9	-1.455	-1.722	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4324	2.3455	2.3189	1.3035	2.1895	3.0954	3.0954	2.1051
C2	1.4324		1.2993	2.1660	2.1387	1.1010	2.9493	2.9493	3.2076
N3	2.3455	1.2993		1.4592	2.3380	2.1090	2.1252	2.1252	3.4107
C4	2.3189	2.1660	1.4592		1.5009	3.2376	1.1137	1.1137	2.3336
C5	1.3035	2.1387	2.3380	1.5009		3.1735	2.1892	2.1892	1.1020
H6	2.1895	1.1010	2.1090	3.2376	3.1735		3.9630	3.9630	4.1946
H7	3.0954	2.9493	2.1252	1.1137	2.1892	3.9630		1.7737	2.7649
H8	3.0954	2.9493	2.1252	1.1137	2.1892	3.9630	1.7737		2.7649
H9	2.1051	3.2076	3.4107	2.3336	1.1020	4.1946	2.7649	2.7649

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	118.243	N1	C2	H6	119.016
N1	C5	C4	111.367	N1	C5	H9	121.897
C2	N1	C5	102.734	C2	N3	C4	103.327
N3	C2	H6	122.741	N3	C4	C5	104.330
N3	C4	H7	110.660	N3	C4	H8	110.660
C4	C5	H9	126.736	C5	C4	H7	112.878
C5	C4	H8	112.878	H7	C4	H8	105.552

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

using model chemistry: PBEPBEultrafine/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	-0.171
2	C	0.121
3	N	-0.204
4	C	0.043
5	C	0.015
6	H	0.023
7	H	0.078
8	H	0.078
9	H	0.017

	x	y	z
x	6.447	-0.314	0.000
y	-0.314	7.765	0.000
z	0.000	0.000	3.751

<r²>	82.254
(<r²>)^1/2	9.069

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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