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	hartrees
Energy at 0K	-223.181909
Energy at 298.15K	-223.187595
HF Energy	-223.181909
Nuclear repulsion energy	163.956599

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3520	3094	15.42
2	A₁	3357	2950	33.47
3	A₁	1805	1587	8.64
4	A₁	1531	1346	15.38
5	A₁	1422	1250	6.86
6	A₁	1343	1181	8.43
7	A₁	1077	946	1.35
8	A₁	944	830	9.04
9	A₂	1185	1042	0.00
10	A₂	901	792	0.00
11	A₂	555	488	0.00
12	B₁	3459	3040	18.46
13	B₁	1046	920	4.66
14	B₁	821	722	5.00
15	B₁	300	263	35.66
16	B₂	3502	3078	1.05
17	B₂	1868	1642	1.73
18	B₂	1399	1230	3.34
19	B₂	1275	1121	8.11
20	B₂	1100	967	11.14
21	B₂	959	843	67.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.246
N2	0.000	0.999	0.281
N3	0.000	-0.999	0.281
C4	0.000	0.734	-0.970
C5	0.000	-0.734	-0.970
H6	-0.914	0.000	1.873
H7	0.914	0.000	1.873
H8	0.000	1.494	-1.761
H9	0.000	-1.494	-1.761

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3892	1.3892	2.3342	2.3342	1.1082	1.1082	3.3579	3.3579
N2	1.3892		1.9988	1.2787	2.1377	2.0901	2.0901	2.1015	3.2228
N3	1.3892	1.9988		2.1377	1.2787	2.0901	2.0901	3.2228	2.1015
C4	2.3342	1.2787	2.1377		1.4682	3.0751	3.0751	1.0971	2.3641
C5	2.3342	2.1377	1.2787	1.4682		3.0751	3.0751	2.3641	1.0971
H6	1.1082	2.0901	2.0901	3.0751	3.0751		1.8271	4.0344	4.0344
H7	1.1082	2.0901	2.0901	3.0751	3.0751	1.8271		4.0344	4.0344
H8	3.3579	2.1015	3.2228	1.0971	2.3641	4.0344	4.0344		2.9871
H9	3.3579	3.2228	2.1015	2.3641	1.0971	4.0344	4.0344	2.9871

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	122.020	C1	N3	C5	122.020
N2	C1	N3	92.011	N2	C1	H6	113.152
N2	C1	H7	113.152	N2	C4	C5	101.974
N2	C4	H8	124.216	N3	C1	H6	113.152
N3	C1	H7	113.152	N3	C5	C4	101.974
N3	C5	H9	124.216	C4	C5	H9	133.810
C5	C4	H8	133.810	H6	C1	H7	111.048

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

using model chemistry: mPW1PW91/STO-3G

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	-0.017
2	N	-0.249
3	N	-0.249
4	C	0.003
5	C	0.003
6	H	0.148
7	H	0.148
8	H	0.107
9	H	0.107

<r²>	78.008
(<r²>)^1/2	8.832

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

using model chemistry: mPW1PW91/STO-3G

States and conformations

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