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	hartrees
Energy at 0K	-226.168095
Energy at 298.15K	-226.174049
HF Energy	-226.168095
Nuclear repulsion energy	161.023445

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3241	3106	10.07
2	A'	3221	3087	7.81
3	A'	3064	2937	2.34
4	A'	1675	1605	49.31
5	A'	1577	1511	13.00
6	A'	1382	1324	24.70
7	A'	1328	1272	29.86
8	A'	1311	1256	5.74
9	A'	1255	1202	4.62
10	A'	1065	1020	46.70
11	A'	1026	983	24.76
12	A'	957	917	3.29
13	A'	894	856	2.87
14	A'	886	849	12.91
15	A"	3105	2975	0.37
16	A"	1153	1105	0.41
17	A"	1005	963	14.71
18	A"	972	931	1.92
19	A"	750	719	5.66
20	A"	572	548	21.92
21	A"	370	355	6.20

Atom	x (Å)	y (Å)	z (Å)
N1	-1.194	0.362	0.000
C2	0.000	1.133	0.000
N3	1.116	0.498	0.000
C4	0.728	-0.897	0.000
C5	-0.764	-0.853	0.000
H6	-0.068	2.219	0.000
H7	1.136	-1.414	0.882
H8	1.136	-1.414	-0.882
H9	-1.439	-1.709	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4213	2.3134	2.2969	1.2881	2.1724	3.0596	3.0596	2.0849
C2	1.4213		1.2835	2.1566	2.1278	1.0884	2.9255	2.9255	3.1855
N3	2.3134	1.2835		1.4485	2.3150	2.0885	2.1064	2.1064	3.3762
C4	2.2969	2.1566	1.4485		1.4924	3.2163	1.1010	1.1010	2.3137
C5	1.2881	2.1278	2.3150	1.4924		3.1501	2.1691	2.1691	1.0901
H6	2.1724	1.0884	2.0885	3.2163	3.1501		3.9283	3.9283	4.1607
H7	3.0596	2.9255	2.1064	1.1010	2.1691	3.9283		1.7635	2.7381
H8	3.0596	2.9255	2.1064	1.1010	2.1691	3.9283	1.7635		2.7381
H9	2.0849	3.1855	3.3762	2.3137	1.0901	4.1607	2.7381	2.7381

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.491	N1	C2	H6	119.309
N1	C5	C4	111.180	N1	C5	H9	122.268
C2	N1	C5	103.395	C2	N3	C4	104.096
N3	C2	H6	123.200	N3	C4	C5	103.838
N3	C4	H7	110.682	N3	C4	H8	110.682
C4	C5	H9	126.552	C5	C4	H7	112.651
C5	C4	H8	112.651	H7	C4	H8	106.423

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	-0.475
2	C	0.554
3	N	-0.393
4	C	0.734
5	C	0.318
6	H	-0.151
7	H	-0.172
8	H	-0.172
9	H	-0.241

	x	y	z	Total
	0.015	-2.134	0.000	2.134
CHELPG
AIM
ESP

	x	y	z
x	7.597	-0.288	0.000
y	-0.288	8.195	0.000
z	0.000	0.000	4.957

<r²>	81.399
(<r²>)^1/2	9.022

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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