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	hartrees
Energy at 0K	-226.018763
Energy at 298.15K	-226.024701
HF Energy	-226.018763
Nuclear repulsion energy	159.129987

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3312	3172	7.56
2	A'	3274	3136	4.55
3	A'	3085	2954	0.16
4	A'	1616	1548	31.14
5	A'	1529	1464	7.89
6	A'	1441	1380	30.37
7	A'	1321	1265	21.77
8	A'	1306	1251	2.85
9	A'	1271	1217	13.97
10	A'	1011	968	55.34
11	A'	976	934	1.34
12	A'	951	911	4.79
13	A'	878	841	12.16
14	A'	870	833	9.16
15	A"	3131	2999	0.22
16	A"	1167	1118	0.12
17	A"	1018	975	18.00
18	A"	969	928	0.03
19	A"	776	743	12.99
20	A"	581	556	23.45
21	A"	388	371	12.58

Atom	x (Å)	y (Å)	z (Å)
N1	-1.206	0.359	0.000
C2	0.000	1.159	0.000
N3	1.123	0.511	0.000
C4	0.734	-0.918	0.000
C5	-0.769	-0.869	0.000
H6	-0.076	2.236	0.000
H7	1.150	-1.419	0.883
H8	1.150	-1.419	-0.883
H9	-1.437	-1.720	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4477	2.3347	2.3235	1.3039	2.1910	3.0814	3.0814	2.0919
C2	1.4477		1.2973	2.2038	2.1695	1.0789	2.9580	2.9580	3.2182
N3	2.3347	1.2973		1.4811	2.3421	2.1008	2.1220	2.1220	3.3960
C4	2.3235	2.2038	1.4811		1.5042	3.2565	1.0968	1.0968	2.3148
C5	1.3039	2.1695	2.3421	1.5042		3.1814	2.1831	2.1831	1.0818
H6	2.1910	1.0789	2.1008	3.2565	3.1814		3.9544	3.9544	4.1836
H7	3.0814	2.9580	2.1220	1.0968	2.1831	3.9544		1.7661	2.7507
H8	3.0814	2.9580	2.1220	1.0968	2.1831	3.9544	1.7661		2.7507
H9	2.0919	3.2182	3.3960	2.3148	1.0818	4.1836	2.7507	2.7507

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	116.435	N1	C2	H6	119.544
N1	C5	C4	111.474	N1	C5	H9	122.260
C2	N1	C5	103.961	C2	N3	C4	104.778
N3	C2	H6	124.021	N3	C4	C5	103.352
N3	C4	H7	109.902	N3	C4	H8	109.902
C4	C5	H9	126.265	C5	C4	H7	113.205
C5	C4	H8	113.205	H7	C4	H8	107.235

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

using model chemistry: B3PW91/6-31G

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	-0.345
2	C	0.091
3	N	-0.327
4	C	-0.310
5	C	0.014
6	H	0.207
7	H	0.234
8	H	0.234
9	H	0.201

	x	y	z	Total
	0.173	-2.327	0.000	2.334
CHELPG
AIM
ESP

	x	y	z
x	6.073	-0.397	0.000
y	-0.397	7.251	0.000
z	0.000	0.000	3.295

<r²>	82.817
(<r²>)^1/2	9.100

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

using model chemistry: B3PW91/6-31G

States and conformations

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