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	hartrees
Energy at 0K	-226.026973
Energy at 298.15K	-226.032856
HF Energy	-226.026973
Nuclear repulsion energy	162.704472

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3563	3539	35.23
2	A'	3201	3179	2.02
3	A'	3173	3152	0.58
4	A'	3169	3148	5.77
5	A'	1506	1496	9.15
6	A'	1458	1448	14.00
7	A'	1391	1382	10.70
8	A'	1329	1320	5.92
9	A'	1239	1230	0.37
10	A'	1146	1139	3.60
11	A'	1112	1105	3.10
12	A'	1067	1060	22.47
13	A'	1047	1040	27.68
14	A'	915	909	1.63
15	A'	873	867	9.68
16	A"	833	827	5.96
17	A"	773	767	38.44
18	A"	700	695	29.28
19	A"	666	662	2.61
20	A"	631	627	10.81
21	A"	516	513	77.33

Atom	x (Å)	y (Å)
N1	0.000	1.106
C2	-1.093	0.283
C3	1.121	0.302
N4	-0.742	-0.990
C5	0.636	-0.986
H6	-0.006	2.120
H7	-2.110	0.666
H8	2.124	0.712
H9	1.204	-1.911

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3686	1.3797	2.2238	2.1871	1.0132	2.1552	2.1606	3.2490
C2	1.3686		2.2146	1.3205	2.1454	2.1340	1.0860	3.2462	3.1772
C3	1.3797	2.2146		2.2678	1.3767	2.1386	3.2513	1.0837	2.2151
N4	2.2238	1.3205	2.2678		1.3787	3.1954	2.1473	3.3340	2.1538
C5	2.1871	2.1454	1.3767	1.3787		3.1715	3.2046	2.2581	1.0856
H6	1.0132	2.1340	2.1386	3.1954	3.1715		2.5569	2.5535	4.2086
H7	2.1552	1.0860	3.2513	2.1473	3.2046	2.5569		4.2343	4.1982
H8	2.1606	3.2462	1.0837	3.3340	2.2581	2.5535	4.2343		2.7801
H9	3.2490	3.1772	2.2151	2.1538	1.0856	4.2086	4.1982	2.7801

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.566	N1	C2	H7	122.388
N1	C3	C5	105.023	N1	C3	H8	122.125
C2	N1	C3	107.375	C2	N1	H6	126.621
C2	N4	C5	105.255	C3	N1	H6	126.004
C3	C5	N4	110.780	C3	C5	H9	127.819
N4	C2	H7	126.046	N4	C5	H9	121.401
C5	C3	H8	132.852

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

using model chemistry: PBEPBE/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	-0.011
2	C	-0.035
3	C	-0.127
4	N	-0.185
5	C	-0.100
6	H	0.142
7	H	0.106
8	H	0.109
9	H	0.103

	x	y	z	Total
	1.068	3.479	0.000	3.639
CHELPG
AIM
ESP

	x	y	z
x	8.135	-0.148	0.000
y	-0.148	7.750	0.000
z	0.000	0.000	4.051

<r²>	80.323
(<r²>)^1/2	8.962

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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