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	hartrees
Energy at 0K	-226.223150
Energy at 298.15K	-226.229192
HF Energy	-226.223150
Nuclear repulsion energy	164.087804

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3705	3544	64.57
2	A'	3301	3157	0.84
3	A'	3269	3127	0.58
4	A'	3266	3125	5.11
5	A'	1582	1514	12.34
6	A'	1525	1458	22.12
7	A'	1461	1397	14.55
8	A'	1391	1331	6.87
9	A'	1289	1233	0.27
10	A'	1185	1134	4.55
11	A'	1157	1107	2.56
12	A'	1110	1062	21.83
13	A'	1085	1038	35.08
14	A'	950	909	1.71
15	A'	909	870	6.64
16	A"	901	862	4.27
17	A"	838	801	28.78
18	A"	744	712	44.94
19	A"	688	658	4.58
20	A"	654	625	9.20
21	A"	555	531	96.70

Atom	x (Å)	y (Å)
N1	-0.738	-0.977
H2	-0.010	2.098
C3	1.112	0.296
H4	2.108	0.698
C5	0.633	-0.978
H6	1.193	-1.897
H7	-2.092	0.664
C8	-1.084	0.283
N9	0.000	1.096

	N1	H2	C3	H4	C5	H6	H7	C8	N9
N1		3.1596	2.2456	3.3025	1.3703	2.1389	2.1271	1.3071	2.2001
H2	3.1596		2.1232	2.5389	3.1423	4.1719	2.5276	2.1085	1.0021
C3	2.2456	2.1232		1.0742	1.3611	2.1939	3.2251	2.1967	1.3704
H4	3.3025	2.5389	1.0742		2.2335	2.7518	4.2000	3.2194	2.1454
C5	1.3703	3.1423	1.3611	2.2335		1.0763	3.1806	2.1304	2.1682
H6	2.1389	4.1719	2.1939	2.7518	1.0763		4.1649	3.1528	3.2217
H7	2.1271	2.5276	3.2251	4.2000	3.1806	4.1649		1.0768	2.1358
C8	1.3071	2.1085	2.1967	3.2194	2.1304	3.1528	1.0768		1.3548
N9	2.2001	1.0021	1.3704	2.1454	2.1682	3.2217	2.1358	1.3548

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	69.866	N1	C2	H7	42.120
N1	C3	C5	34.834	N1	C3	H8	34.200
C2	N1	C3	42.167	C2	N1	H6	102.157
C2	N4	C5	82.092	C3	N1	H6	59.990
C3	C5	N4	20.708	C3	C5	H9	37.609
N4	C2	H7	111.986	N4	C5	H9	58.316
C5	C3	H8	69.034

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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	-0.495
2	H	0.021
3	C	-0.386
4	H	0.442
5	C	-0.188
6	H	0.470
7	H	0.477
8	C	-0.398
9	N	0.057

	x	y	z	Total
	1.145	3.611	0.000	3.789
CHELPG
AIM
ESP

	x	y	z
x	8.387	-0.073	0.000
y	-0.073	8.044	0.000
z	0.000	0.000	5.000

<r²>	79.291
(<r²>)^1/2	8.905

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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