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	hartrees
Energy at 0K	-226.123141
Energy at 298.15K	-226.128985
HF Energy	-226.123141
Nuclear repulsion energy	160.237256

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3145	3101	15.14
2	A'	3127	3083	14.55
3	A'	2982	2940	3.38
4	A'	1588	1565	41.89
5	A'	1487	1466	7.12
6	A'	1362	1343	21.68
7	A'	1283	1265	22.21
8	A'	1268	1251	3.88
9	A'	1220	1203	8.40
10	A'	1003	989	56.49
11	A'	959	945	8.38
12	A'	915	902	6.13
13	A'	863	851	14.57
14	A'	856	844	3.69
15	A"	3011	2969	1.61
16	A"	1128	1113	0.43
17	A"	970	957	13.49
18	A"	930	917	1.01
19	A"	726	716	6.43
20	A"	555	547	19.04
21	A"	362	357	6.37

Atom	x (Å)	y (Å)	z (Å)
N1	-1.202	0.358	0.000
C2	0.000	1.140	0.000
N3	1.121	0.507	0.000
C4	0.732	-0.902	0.000
C5	-0.767	-0.860	0.000
H6	-0.076	2.223	0.000
H7	1.144	-1.416	0.880
H8	1.144	-1.416	-0.880
H9	-1.437	-1.716	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4337	2.3279	2.3079	1.2927	2.1787	3.0696	3.0696	2.0873
C2	1.4337		1.2874	2.1689	2.1415	1.0862	2.9350	2.9350	3.1971
N3	2.3279	1.2874		1.4619	2.3313	2.0925	2.1150	2.1150	3.3895
C4	2.3079	2.1689	1.4619		1.4999	3.2279	1.0990	1.0990	2.3169
C5	1.2927	2.1415	2.3313	1.4999		3.1594	2.1762	2.1762	1.0874
H6	2.1787	1.0862	2.0925	3.2279	3.1594		3.9378	3.9378	4.1679
H7	3.0696	2.9350	2.1150	1.0990	2.1762	3.9378		1.7594	2.7433
H8	3.0696	2.9350	2.1150	1.0990	2.1762	3.9378	1.7594		2.7433
H9	2.0873	3.1971	3.3895	2.3169	1.0874	4.1679	2.7433	2.7433

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	116.988	N1	C2	H6	119.097
N1	C5	C4	110.936	N1	C5	H9	122.955
C2	N1	C5	103.973	C2	N3	C4	104.631
N3	C2	H6	123.915	N3	C4	C5	103.473
N3	C4	H7	110.701	N3	C4	H8	110.701
C4	C5	H9	126.110	C5	C4	H7	112.638
C5	C4	H8	112.638	H7	C4	H8	106.760

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

using model chemistry: B97D3/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	-0.172
2	C	0.037
3	N	-0.195
4	C	-0.028
5	C	-0.046
6	H	0.096
7	H	0.097
8	H	0.097
9	H	0.114

	x	y	z	Total
	0.072	-2.007	0.000	2.008
CHELPG
AIM
ESP

	x	y	z
x	7.101	-0.290	0.000
y	-0.290	8.097	0.000
z	0.000	0.000	4.449

<r²>	81.879
(<r²>)^1/2	9.049

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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