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	hartrees
Energy at 0K	-225.943955
Energy at 298.15K	-225.949762
HF Energy	-225.943955
Nuclear repulsion energy	162.171570

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3558	3499	28.94
2	A'	3223	3170	2.80
3	A'	3197	3145	2.46
4	A'	3191	3138	7.22
5	A'	1524	1499	10.45
6	A'	1477	1452	16.47
7	A'	1414	1390	12.13
8	A'	1348	1326	8.12
9	A'	1248	1228	0.58
10	A'	1157	1138	3.72
11	A'	1125	1107	3.07
12	A'	1081	1063	24.18
13	A'	1056	1038	24.39
14	A'	914	899	1.72
15	A'	870	856	9.11
16	A"	813	800	9.58
17	A"	750	738	40.68
18	A"	679	668	14.75
19	A"	666	655	2.27
20	A"	627	617	16.38
21	A"	495	486	87.10

Atom	x (Å)	y (Å)
N1	0.000	1.110
C2	-1.095	0.282
C3	1.126	0.305
N4	-0.745	-0.996
C5	0.637	-0.987
H6	-0.007	2.128
H7	-2.115	0.667
H8	2.131	0.721
H9	1.206	-1.917

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3729	1.3840	2.2341	2.1923	1.0175	2.1612	2.1663	3.2589
C2	1.3729		2.2209	1.3251	2.1477	2.1423	1.0901	3.2557	3.1832
C3	1.3840	2.2209		2.2787	1.3818	2.1461	3.2610	1.0878	2.2239
N4	2.2341	1.3251	2.2787		1.3823	3.2096	2.1542	3.3494	2.1577
C5	2.1923	2.1477	1.3818	1.3823		3.1812	3.2111	2.2692	1.0901
H6	1.0175	2.1423	2.1461	3.2096	3.1812		2.5649	2.5597	4.2231
H7	2.1612	1.0901	3.2610	2.1542	3.2111	2.5649		4.2465	4.2078
H8	2.1663	3.2557	1.0878	3.3494	2.2692	2.5597	4.2465		2.7956
H9	3.2589	3.1832	2.2239	2.1577	1.0901	4.2231	4.2078	2.7956

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.782	N1	C2	H7	122.262
N1	C3	C5	104.869	N1	C3	H8	121.963
C2	N1	C3	107.330	C2	N1	H6	126.684
C2	N4	C5	104.963	C3	N1	H6	125.986
C3	C5	N4	111.056	C3	C5	H9	127.844
N4	C2	H7	125.956	N4	C5	H9	121.100
C5	C3	H8	133.167

All results from a given calculation for C₃H₄N₂ (1H-Imidazole)

using model chemistry: PBEPBEultrafine/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	-0.529
2	C	0.182
3	C	0.008
4	N	-0.401
5	C	-0.053
6	H	0.332
7	H	0.161
8	H	0.158
9	H	0.142

	x	y	z	Total
	1.090	3.509	0.000	3.674
CHELPG
AIM
ESP

	x	y	z
x	7.305	-0.193	0.000
y	-0.193	7.012	0.000
z	0.000	0.000	2.638

<r²>	80.353
(<r²>)^1/2	8.964

All results from a given calculation for C3H4N2 (1H-Imidazole)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₃H₄N₂ (1H-Imidazole)