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	hartrees
Energy at 0K	-226.138532
Energy at 298.15K	-226.144571
HF Energy	-226.138532
Nuclear repulsion energy	167.392068

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3246	3097	12.91
2	A₁	3080	2938	0.32
3	A₁	1727	1647	20.24
4	A₁	1419	1354	0.00
5	A₁	1386	1322	37.00
6	A₁	1262	1204	5.47
7	A₁	1047	999	1.81
8	A₁	942	899	11.57
9	A₂	1149	1096	0.00
10	A₂	923	881	0.00
11	A₂	554	528	0.00
12	B₁	3118	2974	1.19
13	B₁	1012	965	20.26
14	B₁	836	798	4.90
15	B₁	369	352	41.47
16	B₂	3231	3083	5.06
17	B₂	1801	1718	0.64
18	B₂	1399	1335	34.35
19	B₂	1251	1194	0.55
20	B₂	1089	1039	35.35
21	B₂	938	895	71.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.194
N2	0.000	0.996	0.280
N3	0.000	-0.996	0.280
C4	0.000	0.724	-0.940
C5	0.000	-0.724	-0.940
H6	-0.890	0.000	1.828
H7	0.890	0.000	1.828
H8	0.000	1.466	-1.726
H9	0.000	-1.466	-1.726

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3519	1.3519	2.2530	2.2530	1.0932	1.0932	3.2670	3.2670
N2	1.3519		1.9926	1.2498	2.1087	2.0450	2.0450	2.0600	3.1759
N3	1.3519	1.9926		2.1087	1.2498	2.0450	2.0450	3.1759	2.0600
C4	2.2530	1.2498	2.1087		1.4478	2.9963	2.9963	1.0810	2.3268
C5	2.2530	2.1087	1.2498	1.4478		2.9963	2.9963	2.3268	1.0810
H6	1.0932	2.0450	2.0450	2.9963	2.9963		1.7807	3.9461	3.9461
H7	1.0932	2.0450	2.0450	2.9963	2.9963	1.7807		3.9461	3.9461
H8	3.2670	2.0600	3.1759	1.0810	2.3268	3.9461	3.9461		2.9322
H9	3.2670	3.1759	2.0600	2.3268	1.0810	3.9461	3.9461	2.9322

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	119.940	C1	N3	C5	119.940
N2	C1	N3	94.941	N2	C1	H6	113.092
N2	C1	H7	113.092	N2	C4	C5	102.590
N2	C4	H8	124.049	N3	C1	H6	113.092
N3	C1	H7	113.092	N3	C5	C4	102.590
N3	C5	H9	124.049	C4	C5	H9	133.362
C5	C4	H8	133.362	H6	C1	H7	109.067

All results from a given calculation for C₃H₄N₂ (2H-Imidazole)

using model chemistry: mPW1PW91/TZVP

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	C	-0.272
2	N	-0.068
3	N	-0.068
4	C	-0.095
5	C	-0.095
6	H	0.182
7	H	0.182
8	H	0.116
9	H	0.116

<r²>	76.767
(<r²>)^1/2	8.762

All results from a given calculation for C3H4N2 (2H-Imidazole)

using model chemistry: mPW1PW91/TZVP

States and conformations

All results from a given calculation for C₃H₄N₂ (2H-Imidazole)