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	hartrees
Energy at 0K	-226.161547
Energy at 298.15K	-226.167522
HF Energy	-226.161547
Nuclear repulsion energy	163.655897

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3704	3512	54.23
2	A'	3327	3155	1.88
3	A'	3299	3128	1.72
4	A'	3294	3124	7.26
5	A'	1598	1515	14.56
6	A'	1544	1464	19.37
7	A'	1480	1403	14.55
8	A'	1410	1337	8.79
9	A'	1301	1234	0.67
10	A'	1201	1139	4.46
11	A'	1172	1111	2.47
12	A'	1124	1066	24.93
13	A'	1097	1041	31.24
14	A'	950	901	1.91
15	A'	909	862	7.84
16	A"	870	825	5.50
17	A"	814	772	33.26
18	A"	730	692	28.99
19	A"	691	655	3.01
20	A"	653	619	15.30
21	A"	529	501	104.36

Atom	x (Å)	y (Å)
N1	0.000	1.101
C2	-1.085	0.281
C3	1.116	0.300
N4	-0.740	-0.983
C5	0.632	-0.980
H6	-0.010	2.108
H7	-2.096	0.661
H8	2.115	0.706
H9	1.194	-1.902

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3600	1.3733	2.2117	2.1748	1.0068	2.1422	2.1513	3.2321
C2	1.3600		2.2007	1.3104	2.1298	2.1196	1.0808	3.2278	3.1561
C3	1.3733	2.2007		2.2565	1.3690	2.1293	3.2325	1.0783	2.2042
N4	2.2117	1.3104	2.2565		1.3715	3.1760	2.1317	3.3173	2.1415
C5	2.1748	2.1298	1.3690	1.3715		3.1538	3.1837	2.2459	1.0804
H6	1.0068	2.1196	2.1293	3.1760	3.1538		2.5389	2.5453	4.1871
H7	2.1422	1.0808	3.2325	2.1317	3.1837	2.5389		4.2115	4.1714
H8	2.1513	3.2278	1.0783	3.3173	2.2459	2.5453	4.2115		2.7664
H9	3.2321	3.1561	2.2042	2.1415	1.0804	4.1871	4.1714	2.7664

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.828	N1	C2	H7	122.312
N1	C3	C5	104.946	N1	C3	H8	122.224
C2	N1	C3	107.252	C2	N1	H6	126.515
C2	N4	C5	105.126	C3	N1	H6	126.233
C3	C5	N4	110.849	C3	C5	H9	127.897
N4	C2	H7	125.860	N4	C5	H9	121.254
C5	C3	H8	132.830

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

using model chemistry: mPW1PW91/6-31G*

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	-0.591
2	C	0.197
3	C	-0.010
4	N	-0.441
5	C	-0.065
6	H	0.361
7	H	0.188
8	H	0.189
9	H	0.172

	x	y	z	Total
	1.132	3.601	0.000	3.775
CHELPG
AIM
ESP

	x	y	z
x	6.978	-0.181	0.000
y	-0.181	6.708	0.000
z	0.000	0.000	2.612

<r²>	79.128
(<r²>)^1/2	8.895

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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