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	hartrees
Energy at 0K	-38.042154
Energy at 298.15K	-38.048313
HF Energy	-38.042154
Nuclear repulsion energy	86.522762

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3438	3087	25.53
2	A₁	3279	2944	14.48
3	A₁	1904	1710	40.60
4	A₁	1573	1412	0.30
5	A₁	1518	1363	21.77
6	A₁	1333	1197	1.40
7	A₁	1117	1003	0.79
8	A₁	1002	900	19.20
9	A₂	1261	1132	0.00
10	A₂	1021	917	0.00
11	A₂	578	519	0.00
12	B₁	3327	2987	11.82
13	B₁	1125	1010	29.20
14	B₁	914	821	4.94
15	B₁	366	329	41.82
16	B₂	3420	3071	10.75
17	B₂	1961	1761	0.74
18	B₂	1550	1391	62.91
19	B₂	1349	1212	5.47
20	B₂	1167	1048	45.97
21	B₂	978	878	66.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.204
N2	0.000	0.997	0.277
N3	0.000	-0.997	0.277
C4	0.000	0.736	-0.942
C5	0.000	-0.736	-0.942
H6	-0.894	0.000	1.825
H7	0.894	0.000	1.825
H8	0.000	1.476	-1.726
H9	0.000	-1.476	-1.726

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3616	1.3616	2.2681	2.2681	1.0882	1.0882	3.2804	3.2804
N2	1.3616		1.9947	1.2464	2.1185	2.0468	2.0468	2.0591	3.1824
N3	1.3616	1.9947		2.1185	1.2464	2.0468	2.0468	3.1824	2.0591
C4	2.2681	1.2464	2.1185		1.4713	2.9989	2.9989	1.0784	2.3465
C5	2.2681	2.1185	1.2464	1.4713		2.9989	2.9989	2.3465	1.0784
H6	1.0882	2.0468	2.0468	2.9989	2.9989		1.7872	3.9476	3.9476
H7	1.0882	2.0468	2.0468	2.9989	2.9989	1.7872		3.9476	3.9476
H8	3.2804	2.0591	3.1824	1.0784	2.3465	3.9476	3.9476		2.9519
H9	3.2804	3.1824	2.0591	2.3465	1.0784	3.9476	3.9476	2.9519

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.786	C1	N3	C5	120.786
N2	C1	N3	94.189	N2	C1	H6	112.861
N2	C1	H7	112.861	N2	C4	C5	102.120
N2	C4	H8	124.529	N3	C1	H6	112.861
N3	C1	H7	112.861	N3	C5	C4	102.120
N3	C5	H9	124.529	C4	C5	H9	133.352
C5	C4	H8	133.352	H6	C1	H7	110.409

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

using model chemistry: HF/CEP-31G*

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	-0.523
2	N	0.214
3	N	0.214
4	C	-0.414
5	C	-0.414
6	H	0.206
7	H	0.206
8	H	0.255
9	H	0.255

<r²>	64.281
(<r²>)^1/2	8.018

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

using model chemistry: HF/CEP-31G*

States and conformations

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