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	hartrees
Energy at 0K	-226.155301
Energy at 298.15K	-226.161201
HF Energy	-226.155301
Nuclear repulsion energy	162.763044

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3591	3537	34.36
2	A'	3221	3172	2.97
3	A'	3194	3145	0.50
4	A'	3190	3142	6.62
5	A'	1510	1487	8.46
6	A'	1458	1436	17.66
7	A'	1387	1366	13.72
8	A'	1322	1302	4.93
9	A'	1250	1231	0.16
10	A'	1141	1123	5.82
11	A'	1116	1099	3.57
12	A'	1066	1050	14.30
13	A'	1049	1033	34.46
14	A'	929	915	1.79
15	A'	891	878	8.79
16	A"	839	826	6.01
17	A"	777	765	42.42
18	A"	703	692	32.73
19	A"	667	657	3.54
20	A"	631	621	9.55
21	A"	519	511	82.87

Atom	x (Å)	y (Å)
N1	-0.742	-0.986
H2	-0.005	2.114
C3	1.122	0.300
H4	2.121	0.709
C5	0.638	-0.987
H6	1.201	-1.910
H7	-2.107	0.666
C8	-1.096	0.285
N9	0.000	1.106

	N1	H2	C3	H4	C5	H6	H7	C8	N9
N1		3.1860	2.2649	3.3271	1.3806	2.1521	2.1432	1.3187	2.2197
H2	3.1860		2.1358	2.5484	3.1672	4.2006	2.5523	2.1296	1.0076
C3	2.2649	2.1358		1.0790	1.3751	2.2111	3.2505	2.2182	1.3819
H4	3.3271	2.5484	1.0790		2.2527	2.7754	4.2285	3.2445	2.1577
C5	1.3806	3.1672	1.3751	2.2527		1.0808	3.2053	2.1506	2.1886
H6	2.1521	4.2006	2.2111	2.7754	1.0808		4.1934	3.1769	3.2465
H7	2.1432	2.5523	3.2505	4.2285	3.2053	4.1934		1.0812	2.1528
C8	1.3187	2.1296	2.2182	3.2445	2.1506	3.1769	1.0812		1.3696
N9	2.2197	1.0076	1.3819	2.1577	2.1886	3.2465	2.1528	1.3696

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	69.919	N1	C2	H7	42.075
N1	C3	C5	34.807	N1	C3	H8	34.194
C2	N1	C3	42.038	C2	N1	H6	102.051
C2	N4	C5	82.302	C3	N1	H6	60.013
C3	C5	N4	20.548	C3	C5	H9	37.564
N4	C2	H7	111.994	N4	C5	H9	58.113
C5	C3	H8	69.001

All results from a given calculation for C₃H₄N₂ (1H-Imidazole)

using model chemistry: B97D3/aug-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	N	-0.448
2	H	0.006
3	C	-0.374
4	H	0.327
5	C	-0.049
6	H	0.358
7	H	0.381
8	C	-0.393
9	N	0.192

	x	y	z	Total
	1.121	3.471	0.000	3.648
CHELPG
AIM
ESP

	x	y	z
x	8.919	-0.040	0.000
y	-0.040	8.528	0.000
z	0.000	0.000	5.155

<r²>	80.460
(<r²>)^1/2	8.970

All results from a given calculation for C3H4N2 (1H-Imidazole)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₄N₂ (1H-Imidazole)