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	hartrees
Energy at 0K	-226.000956
Energy at 298.15K	-226.006777
HF Energy	-226.000956
Nuclear repulsion energy	160.267793

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3128	3093	9.68
2	A'	3109	3074	8.24
3	A'	2962	2929	1.54
4	A'	1580	1562	42.44
5	A'	1481	1464	7.51
6	A'	1330	1315	28.43
7	A'	1272	1258	23.64
8	A'	1255	1241	4.03
9	A'	1202	1189	6.28
10	A'	1009	998	48.06
11	A'	970	959	17.35
12	A'	920	910	4.46
13	A'	855	846	6.31
14	A'	853	844	8.64
15	A"	2990	2956	0.02
16	A"	1110	1097	0.41
17	A"	957	946	14.54
18	A"	922	912	1.88
19	A"	715	707	6.69
20	A"	551	545	18.71
21	A"	356	352	6.81

Atom	x (Å)	y (Å)	z (Å)
N1	-1.200	0.364	0.000
C2	0.000	1.138	0.000
N3	1.123	0.501	0.000
C4	0.728	-0.902	0.000
C5	-0.767	-0.857	0.000
H6	-0.068	2.227	0.000
H7	1.143	-1.422	0.881
H8	1.143	-1.422	-0.881
H9	-1.444	-1.714	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4282	2.3272	2.3063	1.2960	2.1797	3.0746	3.0746	2.0921
C2	1.4282		1.2913	2.1658	2.1381	1.0906	2.9387	2.9387	3.1969
N3	2.3272	1.2913		1.4571	2.3276	2.0970	2.1151	2.1151	3.3906
C4	2.3063	2.1658	1.4571		1.4955	3.2280	1.1040	1.1040	2.3190
C5	1.2960	2.1381	2.3276	1.4955		3.1624	2.1774	2.1774	1.0918
H6	2.1797	1.0906	2.0970	3.2280	3.1624		3.9439	3.9439	4.1739
H7	3.0746	2.9387	2.1151	1.1040	2.1774	3.9439		1.7620	2.7482
H8	3.0746	2.9387	2.1151	1.1040	2.1774	3.9439	1.7620		2.7482
H9	2.0921	3.1969	3.3906	2.3190	1.0918	4.1739	2.7482	2.7482

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.596	N1	C2	H6	119.244
N1	C5	C4	111.213	N1	C5	H9	122.138
C2	N1	C5	103.306	C2	N3	C4	103.838
N3	C2	H6	123.160	N3	C4	C5	104.047
N3	C4	H7	110.593	N3	C4	H8	110.593
C4	C5	H9	126.649	C5	C4	H7	112.913
C5	C4	H8	112.913	H7	C4	H8	105.882

All results from a given calculation for C₃H₄N₂ (4H-Imidazole)

using model chemistry: PBEPBEultrafine/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	-0.363
2	C	-0.243
3	N	-0.449
4	C	0.001
5	C	-0.372
6	H	0.506
7	H	0.214
8	H	0.214
9	H	0.492

	x	y	z	Total
	0.092	-2.099	0.000	2.101
CHELPG
AIM
ESP

	x	y	z
x	8.114	-0.257	0.000
y	-0.257	8.623	0.000
z	0.000	0.000	5.166

<r²>	82.150
(<r²>)^1/2	9.064

All results from a given calculation for C3H4N2 (4H-Imidazole)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₄N₂ (4H-Imidazole)