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	hartrees
Energy at 0K	-226.058038
Energy at 298.15K	-226.063996
HF Energy	-226.058038
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3329	3329	9.39
2	A'	3295	3295	6.18
3	A'	3117	3117	1.59
4	A'	1630	1630	33.02
5	A'	1549	1549	9.79
6	A'	1455	1455	40.47
7	A'	1331	1331	24.65
8	A'	1310	1310	7.53
9	A'	1289	1289	10.89
10	A'	1031	1031	51.36
11	A'	1001	1001	15.19
12	A'	957	957	4.43
13	A'	882	882	16.22
14	A'	878	878	1.93
15	A"	3176	3176	3.05
16	A"	1169	1169	0.08
17	A"	1028	1028	19.36
18	A"	968	968	0.55
19	A"	781	781	15.86
20	A"	581	581	25.13
21	A"	395	395	11.81

Atom	x (Å)	y (Å)	z (Å)
N1	-1.206	0.360	0.000
C2	0.000	1.164	0.000
N3	1.124	0.509	0.000
C4	0.740	-0.920	0.000
C5	-0.774	-0.872	0.000
H6	-0.075	2.240	0.000
H7	1.150	-1.418	0.885
H8	1.150	-1.418	-0.885
H9	-1.447	-1.719	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4490	2.3343	2.3290	1.3062	2.1941	3.0812	3.0812	2.0936
C2	1.4490		1.3006	2.2111	2.1783	1.0793	2.9617	2.9617	3.2259
N3	2.3343	1.3006		1.4797	2.3472	2.1058	2.1209	2.1209	3.4021
C4	2.3290	2.2111	1.4797		1.5143	3.2637	1.0951	1.0951	2.3282
C5	1.3062	2.1783	2.3472	1.5143		3.1904	2.1863	2.1863	1.0819
H6	2.1941	1.0793	2.1058	3.2637	3.1904		3.9583	3.9583	4.1908
H7	3.0812	2.9617	2.1209	1.0951	2.1863	3.9583		1.7698	2.7596
H8	3.0812	2.9617	2.1209	1.0951	2.1863	3.9583	1.7698		2.7596
H9	2.0936	3.2259	3.4021	2.3282	1.0819	4.1908	2.7596	2.7596

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	116.097	N1	C2	H6	119.700
N1	C5	C4	111.113	N1	C5	H9	122.208
C2	N1	C5	104.362	C2	N3	C4	105.183
N3	C2	H6	124.203	N3	C4	C5	103.244
N3	C4	H7	110.020	N3	C4	H8	110.020
C4	C5	H9	126.679	C5	C4	H7	112.847
C5	C4	H8	112.847	H7	C4	H8	107.807

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

using model chemistry: wB97X-D/SDD

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	-0.124
2	C	-0.184
3	N	-0.083
4	C	-0.483
5	C	-0.159
6	H	0.256
7	H	0.263
8	H	0.263
9	H	0.251

	x	y	z	Total
	0.162	-2.472	0.000	2.477
CHELPG
AIM
ESP

	x	y	z
x	6.131	-0.395	0.000
y	-0.395	7.152	0.000
z	0.000	0.000	3.472

<r²>	83.203
(<r²>)^1/2	9.122

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

using model chemistry: wB97X-D/SDD

States and conformations

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