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	hartrees
Energy at 0K	-223.090031
Energy at 298.15K	-223.095475
HF Energy	-223.090031
Nuclear repulsion energy	162.164059

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3349	3098	5.37
2	A₁	3195	2956	20.93
3	A₁	1696	1569	9.30
4	A₁	1474	1364	14.85
5	A₁	1334	1235	0.76
6	A₁	1280	1184	9.83
7	A₁	993	919	2.54
8	A₁	860	795	7.79
9	A₂	1137	1052	0.00
10	A₂	825	763	0.00
11	A₂	515	476	0.00
12	B₁	3289	3043	10.50
13	B₁	1003	928	4.01
14	B₁	769	711	6.59
15	B₁	258	239	32.07
16	B₂	3332	3082	0.01
17	B₂	1728	1598	0.79
18	B₂	1297	1200	2.01
19	B₂	1216	1125	12.85
20	B₂	1039	962	5.73
21	B₂	904	836	69.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.264
N2	0.000	1.000	0.285
N3	0.000	-1.000	0.285
C4	0.000	0.747	-0.986
C5	0.000	-0.747	-0.986
H6	-0.924	0.000	1.898
H7	0.924	0.000	1.898
H8	0.000	1.527	-1.773
H9	0.000	-1.527	-1.773

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3994	1.3994	2.3710	2.3710	1.1201	1.1201	3.3999	3.3999
N2	1.3994		1.9996	1.2962	2.1601	2.1105	2.1105	2.1249	3.2594
N3	1.3994	1.9996		2.1601	1.2962	2.1105	2.1105	3.2594	2.1249
C4	2.3710	1.2962	2.1601		1.4932	3.1191	3.1191	1.1087	2.4064
C5	2.3710	2.1601	1.2962	1.4932		3.1191	3.1191	2.4064	1.1087
H6	1.1201	2.1105	2.1105	3.1191	3.1191		1.8470	4.0822	4.0822
H7	1.1201	2.1105	2.1105	3.1191	3.1191	1.8470		4.0822	4.0822
H8	3.3999	2.1249	3.2594	1.1087	2.4064	4.0822	4.0822		3.0550
H9	3.3999	3.2594	2.1249	2.4064	1.1087	4.0822	4.0822	3.0550

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	123.139	C1	N3	C5	123.139
N2	C1	N3	91.192	N2	C1	H6	113.325
N2	C1	H7	113.325	N2	C4	C5	101.264
N2	C4	H8	123.961	N3	C1	H6	113.325
N3	C1	H7	113.325	N3	C5	C4	101.264
N3	C5	H9	123.961	C4	C5	H9	134.775
C5	C4	H8	134.775	H6	C1	H7	111.076

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

using model chemistry: BLYP/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	-0.003
2	N	-0.244
3	N	-0.244
4	C	0.007
5	C	0.007
6	H	0.139
7	H	0.139
8	H	0.099
9	H	0.099

<r²>	79.448
(<r²>)^1/2	8.913

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

using model chemistry: BLYP/STO-3G

States and conformations

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