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	hartrees
Energy at 0K	-225.979464
Energy at 298.15K	-225.985381
HF Energy	-225.734797
Nuclear repulsion energy	160.342050

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3272	3116	8.81
2	A'	3247	3092	6.05
3	A'	3085	2938	1.51
4	A'	1641	1563	43.58
5	A'	1546	1473	11.14
6	A'	1430	1362	20.54
7	A'	1336	1272	24.81
8	A'	1318	1256	5.94
9	A'	1278	1218	6.48
10	A'	1043	994	61.26
11	A'	1004	956	11.47
12	A'	951	906	2.77
13	A'	882	840	2.28
14	A'	878	837	10.79
15	A"	3126	2977	0.67
16	A"	1165	1109	0.39
17	A"	1011	963	17.28
18	A"	960	914	0.38
19	A"	757	721	7.06
20	A"	564	537	22.30
21	A"	366	348	6.37

Atom	x (Å)	y (Å)	z (Å)
N1	-1.200	0.362	0.000
C2	0.000	1.139	0.000
N3	1.121	0.502	0.000
C4	0.732	-0.905	0.000
C5	-0.767	-0.857	0.000
H6	-0.071	2.219	0.000
H7	1.138	-1.413	0.881
H8	1.138	-1.413	-0.881
H9	-1.438	-1.708	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4300	2.3260	2.3107	1.2944	2.1734	3.0659	3.0659	2.0843
C2	1.4300		1.2895	2.1712	2.1390	1.0820	2.9305	2.9305	3.1902
N3	2.3260	1.2895		1.4603	2.3271	2.0898	2.1085	2.1085	3.3821
C4	2.3107	2.1712	1.4603		1.4996	3.2253	1.0954	1.0954	2.3139
C5	1.2944	2.1390	2.3271	1.4996		3.1543	2.1718	2.1718	1.0837
H6	2.1734	1.0820	2.0898	3.2253	3.1543		3.9282	3.9282	4.1586
H7	3.0659	2.9305	2.1085	1.0954	2.1718	3.9282		1.7618	2.7391
H8	3.0659	2.9305	2.1085	1.0954	2.1718	3.9282	1.7618		2.7391
H9	2.0843	3.1902	3.3821	2.3139	1.0837	4.1586	2.7391	2.7391

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.491	N1	C2	H6	119.170
N1	C5	C4	111.370	N1	C5	H9	122.184
C2	N1	C5	103.356	C2	N3	C4	104.122
N3	C2	H6	123.338	N3	C4	C5	103.660
N3	C4	H7	110.372	N3	C4	H8	110.372
C4	C5	H9	126.445	C5	C4	H7	112.701
C5	C4	H8	112.701	H7	C4	H8	107.064

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

using model chemistry: B2PLYP/6-31+G**

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	-0.264
2	C	0.063
3	N	-0.286
4	C	-0.207
5	C	0.018
6	H	0.154
7	H	0.181
8	H	0.181
9	H	0.161

	x	y	z
x	7.352	-0.357	0.000
y	-0.357	7.898	0.000
z	0.000	0.000	4.597

<r²>	82.195
(<r²>)^1/2	9.066

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

using model chemistry: B2PLYP/6-31+G**

States and conformations

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