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	hartrees
Energy at 0K	-223.395240
Energy at 298.15K	-223.400813
HF Energy	-223.395240
Nuclear repulsion energy	155.125838

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3454	3454	3.51
2	A'	3448	3448	11.84
3	A'	3312	3312	10.20
4	A'	1666	1666	9.81
5	A'	1586	1586	6.56
6	A'	1539	1539	3.22
7	A'	1354	1354	5.28
8	A'	1336	1336	19.19
9	A'	1292	1292	0.77
10	A'	1014	1014	14.48
11	A'	994	994	7.95
12	A'	976	976	7.08
13	A'	871	871	5.17
14	A'	850	850	2.42
15	A"	3413	3413	3.03
16	A"	1198	1198	0.56
17	A"	1005	1005	4.95
18	A"	925	925	0.31
19	A"	772	772	9.74
20	A"	544	544	7.35
21	A"	365	365	7.89

Atom	x (Å)	y (Å)	z (Å)
N1	-1.268	0.359	0.000
C2	0.000	1.165	0.000
N3	1.173	0.539	0.000
C4	0.753	-0.936	0.000
C5	-0.779	-0.881	0.000
H6	-0.082	2.266	0.000
H7	1.168	-1.438	0.899
H8	1.168	-1.438	-0.899
H9	-1.435	-1.768	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.5026	2.4477	2.3998	1.3329	2.2459	3.1577	3.1577	2.1335
C2	1.5026		1.3298	2.2320	2.1899	1.1042	2.9918	2.9918	3.2657
N3	2.4477	1.3298		1.5340	2.4145	2.1353	2.1724	2.1724	3.4827
C4	2.3998	2.2320	1.5340		1.5329	3.3095	1.1105	1.1105	2.3412
C5	1.3329	2.1899	2.4145	1.5329		3.2239	2.2158	2.2158	1.1032
H6	2.2459	1.1042	2.1353	3.3095	3.2239		4.0120	4.0120	4.2553
H7	3.1577	2.9918	2.1724	1.1105	2.2158	4.0120		1.7984	2.7740
H8	3.1577	2.9918	2.1724	1.1105	2.2158	4.0120	1.7984		2.7740
H9	2.1335	3.2657	3.4827	2.3412	1.1032	4.2553	2.7740	2.7740

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	119.457	N1	C2	H6	118.184
N1	C5	C4	113.549	N1	C5	H9	121.985
C2	N1	C5	100.954	C2	N3	C4	102.174
N3	C2	H6	122.359	N3	C4	C5	103.866
N3	C4	H7	109.424	N3	C4	H8	109.424
C4	C5	H9	124.466	C5	C4	H7	112.936
C5	C4	H8	112.936	H7	C4	H8	108.136

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

using model chemistry: TPSSh/STO-3G

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	-0.202
2	C	0.063
3	N	-0.200
4	C	-0.087
5	C	0.020
6	H	0.097
7	H	0.106
8	H	0.106
9	H	0.096

	x	y	z	Total
	0.175	-1.786	0.000	1.795
CHELPG
AIM
ESP

	x	y	z
x	3.594	-0.235	0.000
y	-0.235	4.872	0.000
z	0.000	0.000	1.665

<r²>	84.920
(<r²>)^1/2	9.215

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

using model chemistry: TPSSh/STO-3G

States and conformations

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