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	hartrees
Energy at 0K	-226.106190
Energy at 298.15K	-226.112239
HF Energy	-226.106190
Nuclear repulsion energy	167.605214

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3237	3098	16.82
2	A₁	3079	2947	0.07
3	A₁	1729	1655	20.10
4	A₁	1417	1357	0.01
5	A₁	1383	1324	31.18
6	A₁	1263	1208	4.82
7	A₁	1045	1000	1.42
8	A₁	940	900	12.71
9	A₂	1146	1096	0.00
10	A₂	942	901	0.00
11	A₂	553	530	0.00
12	B₁	3115	2982	0.90
13	B₁	1003	960	21.89
14	B₁	836	800	3.88
15	B₁	376	360	37.20
16	B₂	3221	3083	7.11
17	B₂	1801	1724	0.22
18	B₂	1397	1337	35.65
19	B₂	1242	1189	0.83
20	B₂	1086	1039	31.86
21	B₂	932	892	75.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.192
N2	0.000	0.996	0.279
N3	0.000	-0.996	0.279
C4	0.000	0.723	-0.938
C5	0.000	-0.723	-0.938
H6	-0.888	0.000	1.825
H7	0.888	0.000	1.825
H8	0.000	1.463	-1.723
H9	0.000	-1.463	-1.723

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3511	1.3511	2.2494	2.2494	1.0905	1.0905	3.2614	3.2614
N2	1.3511		1.9924	1.2476	2.1065	2.0420	2.0420	2.0557	3.1714
N3	1.3511	1.9924		2.1065	1.2476	2.0420	2.0420	3.1714	2.0557
C4	2.2494	1.2476	2.1065		1.4460	2.9908	2.9908	1.0788	2.3229
C5	2.2494	2.1065	1.2476	1.4460		2.9908	2.9908	2.3229	1.0788
H6	1.0905	2.0420	2.0420	2.9908	2.9908		1.7762	3.9389	3.9389
H7	1.0905	2.0420	2.0420	2.9908	2.9908	1.7762		3.9389	3.9389
H8	3.2614	2.0557	3.1714	1.0788	2.3229	3.9389	3.9389		2.9269
H9	3.2614	3.1714	2.0557	2.3229	1.0788	3.9389	3.9389	2.9269

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	119.848	C1	N3	C5	119.848
N2	C1	N3	95.007	N2	C1	H6	113.080
N2	C1	H7	113.080	N2	C4	C5	102.648
N2	C4	H8	124.009	N3	C1	H6	113.080
N3	C1	H7	113.080	N3	C5	C4	102.648
N3	C5	H9	124.009	C4	C5	H9	133.342
C5	C4	H8	133.342	H6	C1	H7	109.058

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

using model chemistry: B1B95/cc-pVTZ

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	-0.046
2	N	-0.150
3	N	-0.150
4	C	-0.122
5	C	-0.122
6	H	0.144
7	H	0.144
8	H	0.150
9	H	0.150

<r²>	76.420
(<r²>)^1/2	8.742

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

using model chemistry: B1B95/cc-pVTZ

States and conformations

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