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	hartrees
Energy at 0K	-223.145860
Energy at 298.15K	-223.151537
HF Energy	-223.145860
Nuclear repulsion energy	164.054608

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3508	3098	15.01
2	A₁	3347	2956	34.61
3	A₁	1811	1599	8.88
4	A₁	1524	1346	15.28
5	A₁	1417	1251	6.82
6	A₁	1340	1183	8.35
7	A₁	1072	947	1.44
8	A₁	938	828	9.07
9	A₂	1179	1041	0.00
10	A₂	902	796	0.00
11	A₂	553	488	0.00
12	B₁	3449	3045	19.04
13	B₁	1041	919	4.62
14	B₁	820	724	4.71
15	B₁	301	266	35.79
16	B₂	3490	3081	1.09
17	B₂	1873	1654	1.71
18	B₂	1393	1230	3.38
19	B₂	1269	1121	7.80
20	B₂	1097	969	11.57
21	B₂	948	837	66.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.245
N2	0.000	0.999	0.281
N3	0.000	-0.999	0.281
C4	0.000	0.734	-0.969
C5	0.000	-0.734	-0.969
H6	-0.913	0.000	1.872
H7	0.913	0.000	1.872
H8	0.000	1.493	-1.760
H9	0.000	-1.493	-1.760

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3888	1.3888	2.3321	2.3321	1.1078	1.1078	3.3557	3.3557
N2	1.3888		1.9987	1.2772	2.1365	2.0894	2.0894	2.0999	3.2213
N3	1.3888	1.9987		2.1365	1.2772	2.0894	2.0894	3.2213	2.0999
C4	2.3321	1.2772	2.1365		1.4676	3.0729	3.0729	1.0968	2.3631
C5	2.3321	2.1365	1.2772	1.4676		3.0729	3.0729	2.3631	1.0968
H6	1.1078	2.0894	2.0894	3.0729	3.0729		1.8261	4.0321	4.0321
H7	1.1078	2.0894	2.0894	3.0729	3.0729	1.8261		4.0321	4.0321
H8	3.3557	2.0999	3.2213	1.0968	2.3631	4.0321	4.0321		2.9854
H9	3.3557	3.2213	2.0999	2.3631	1.0968	4.0321	4.0321	2.9854

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	121.976	C1	N3	C5	121.976
N2	C1	N3	92.045	N2	C1	H6	113.152
N2	C1	H7	113.152	N2	C4	C5	102.002
N2	C4	H8	124.213	N3	C1	H6	113.152
N3	C1	H7	113.152	N3	C5	C4	102.002
N3	C5	H9	124.213	C4	C5	H9	133.786
C5	C4	H8	133.786	H6	C1	H7	111.024

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

using model chemistry: B1B95/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	-0.014
2	N	-0.251
3	N	-0.251
4	C	0.005
5	C	0.005
6	H	0.147
7	H	0.147
8	H	0.106
9	H	0.106

<r²>	77.945
(<r²>)^1/2	8.829

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

using model chemistry: B1B95/STO-3G

States and conformations

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