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	hartrees
Energy at 0K	-226.149590
Energy at 298.15K	-226.155529
HF Energy	-226.149590
Nuclear repulsion energy	161.716116

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3230	3101	13.28
2	A'	3208	3080	9.84
3	A'	3063	2940	1.19
4	A'	1689	1621	47.74
5	A'	1588	1525	12.18
6	A'	1396	1340	24.85
7	A'	1331	1278	28.47
8	A'	1313	1261	5.25
9	A'	1262	1212	6.54
10	A'	1060	1018	53.79
11	A'	1025	984	20.51
12	A'	955	917	3.41
13	A'	891	855	2.96
14	A'	884	849	14.44
15	A"	3097	2974	1.12
16	A"	1162	1116	0.32
17	A"	1007	967	14.19
18	A"	972	933	1.37
19	A"	751	721	5.84
20	A"	570	547	22.28
21	A"	362	348	7.84

Atom	x (Å)	y (Å)	z (Å)
N1	-1.192	0.357	0.000
C2	0.000	1.126	0.000
N3	1.111	0.500	0.000
C4	0.727	-0.892	0.000
C5	-0.761	-0.849	0.000
H6	-0.072	2.206	0.000
H7	1.135	-1.406	0.877
H8	1.135	-1.406	-0.877
H9	-1.430	-1.701	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4188	2.3074	2.2896	1.2801	2.1618	3.0473	3.0473	2.0710
C2	1.4188		1.2754	2.1457	2.1163	1.0819	2.9097	2.9097	3.1680
N3	2.3074	1.2754		1.4444	2.3069	2.0758	2.0978	2.0978	3.3613
C4	2.2896	2.1457	1.4444		1.4883	3.1996	1.0945	1.0945	2.3033
C5	1.2801	2.1163	2.3069	1.4883		3.1310	2.1611	2.1611	1.0834
H6	2.1618	1.0819	2.0758	3.1996	3.1310		3.9072	3.9072	4.1357
H7	3.0473	2.9097	2.0978	1.0945	2.1611	3.9072		1.7532	2.7260
H8	3.0473	2.9097	2.0978	1.0945	2.1611	3.9072	1.7532		2.7260
H9	2.0710	3.1680	3.3613	2.3033	1.0834	4.1357	2.7260	2.7260

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.738	N1	C2	H6	119.036
N1	C5	C4	111.376	N1	C5	H9	122.169
C2	N1	C5	103.164	C2	N3	C4	103.993
N3	C2	H6	123.225	N3	C4	C5	103.728
N3	C4	H7	110.677	N3	C4	H8	110.677
C4	C5	H9	126.455	C5	C4	H7	112.703
C5	C4	H8	112.703	H7	C4	H8	106.438

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

using model chemistry: B1B95/6-311G**

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	-0.276
2	C	0.127
3	N	-0.288
4	C	-0.170
5	C	0.003
6	H	0.131
7	H	0.172
8	H	0.172
9	H	0.130

	x	y	z	Total
	0.052	-2.085	0.000	2.086
CHELPG
AIM
ESP

	x	y	z
x	6.343	-0.375	0.000
y	-0.375	7.450	0.000
z	0.000	0.000	3.854

<r²>	80.615
(<r²>)^1/2	8.979

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

using model chemistry: B1B95/6-311G**

States and conformations

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