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	hartrees
Energy at 0K	-225.952219
Energy at 298.15K	-225.958040
HF Energy	-225.952219
Nuclear repulsion energy	159.591680

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3143	3124	9.80
2	A'	3124	3105	8.11
3	A'	2971	2953	1.62
4	A'	1579	1570	40.63
5	A'	1483	1474	7.60
6	A'	1319	1311	28.02
7	A'	1269	1262	23.84
8	A'	1253	1245	3.80
9	A'	1193	1185	5.53
10	A'	1016	1010	41.90
11	A'	977	971	21.17
12	A'	923	917	3.97
13	A'	856	851	2.33
14	A'	853	848	12.75
15	A"	3007	2989	0.08
16	A"	1098	1091	0.39
17	A"	952	946	15.31
18	A"	917	912	1.95
19	A"	712	708	7.33
20	A"	550	547	18.58
21	A"	359	357	6.78

Atom	x (Å)	y (Å)	z (Å)
N1	-1.205	0.369	0.000
C2	0.000	1.142	0.000
N3	1.130	0.499	0.000
C4	0.729	-0.905	0.000
C5	-0.770	-0.860	0.000
H6	-0.065	2.237	0.000
H7	1.146	-1.428	0.887
H8	1.146	-1.428	-0.887
H9	-1.454	-1.720	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4311	2.3383	2.3161	1.3039	2.1884	3.0894	3.0894	2.1046
C2	1.4311		1.2995	2.1727	2.1447	1.0976	2.9499	2.9499	3.2103
N3	2.3383	1.2995		1.4605	2.3363	2.1087	2.1214	2.1214	3.4066
C4	2.3161	2.1727	1.4605		1.5001	3.2410	1.1107	1.1107	2.3307
C5	1.3039	2.1447	2.3363	1.5001		3.1766	2.1869	2.1869	1.0991
H6	2.1884	1.0976	2.1087	3.2410	3.1766		3.9604	3.9604	4.1945
H7	3.0894	2.9499	2.1214	1.1107	2.1869	3.9604		1.7734	2.7634
H8	3.0894	2.9499	2.1214	1.1107	2.1869	3.9604	1.7734		2.7634
H9	2.1046	3.2103	3.4066	2.3307	1.0991	4.1945	2.7634	2.7634

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.728	N1	C2	H6	119.279
N1	C5	C4	111.189	N1	C5	H9	122.045
C2	N1	C5	103.189	C2	N3	C4	103.692
N3	C2	H6	122.993	N3	C4	C5	104.201
N3	C4	H7	110.449	N3	C4	H8	110.449
C4	C5	H9	126.766	C5	C4	H7	112.941
C5	C4	H8	112.941	H7	C4	H8	105.946

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

using model chemistry: PBEPBEultrafine/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	-0.398
2	C	0.542
3	N	-0.336
4	C	0.897
5	C	0.393
6	H	-0.223
7	H	-0.271
8	H	-0.271
9	H	-0.333

	x	y	z	Total
	0.084	-2.112	0.000	2.114
CHELPG
AIM
ESP

	x	y	z
x	8.182	-0.262	0.000
y	-0.262	8.696	0.000
z	0.000	0.000	5.188

<r²>	82.727
(<r²>)^1/2	9.095

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

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