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	hartrees
Energy at 0K	-226.157588
Energy at 298.15K	-226.163599
HF Energy	-226.157588
Nuclear repulsion energy	163.298404

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3701	3526	69.85
2	A'	3316	3159	0.74
3	A'	3280	3125	1.00
4	A'	3275	3120	5.69
5	A'	1589	1513	13.49
6	A'	1536	1463	18.31
7	A'	1478	1408	10.09
8	A'	1401	1334	7.36
9	A'	1278	1218	0.87
10	A'	1200	1144	4.19
11	A'	1153	1098	2.48
12	A'	1105	1053	28.83
13	A'	1084	1033	28.89
14	A'	946	901	2.47
15	A'	908	865	7.77
16	A"	886	844	3.68
17	A"	828	788	27.38
18	A"	737	702	33.96
19	A"	688	655	3.33
20	A"	653	623	10.95
21	A"	534	508	89.69

Atom	x (Å)	y (Å)
N1	0.000	1.103
C2	-1.086	0.281
C3	1.117	0.301
N4	-0.742	-0.985
C5	0.633	-0.982
H6	-0.012	2.112
H7	-2.103	0.666
H8	2.123	0.709
H9	1.200	-1.910

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3617	1.3754	2.2161	2.1790	1.0096	2.1480	2.1589	3.2428
C2	1.3617		2.2033	1.3124	2.1331	2.1229	1.0877	3.2369	3.1665
C3	1.3754	2.2033		2.2608	1.3715	2.1347	3.2412	1.0849	2.2120
N4	2.2161	1.3124	2.2608		1.3748	3.1826	2.1402	3.3281	2.1511
C5	2.1790	2.1331	1.3715	1.3748		3.1611	3.1942	2.2537	1.0873
H6	1.0096	2.1229	2.1347	3.1826	3.1611		2.5426	2.5546	4.2007
H7	2.1480	1.0877	3.2412	2.1402	3.1942	2.5426		4.2260	4.1891
H8	2.1589	3.2369	1.0849	3.3281	2.2537	2.5546	4.2260		2.7761
H9	3.2428	3.1665	2.2120	2.1511	1.0873	4.2007	4.1891	2.7761

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.922	N1	C2	H7	122.154
N1	C3	C5	104.985	N1	C3	H8	122.238
C2	N1	C3	107.214	C2	N1	H6	126.440
C2	N4	C5	105.064	C3	N1	H6	126.346
C3	C5	N4	110.816	C3	C5	H9	127.843
N4	C2	H7	125.924	N4	C5	H9	121.341
C5	C3	H8	132.777

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

using model chemistry: wB97X-D/cc-pVDZ

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	-0.100
2	C	0.129
3	C	0.004
4	N	-0.232
5	C	0.005
6	H	0.113
7	H	0.039
8	H	0.029
9	H	0.014

	x	y	z	Total
	1.036	3.585	0.000	3.732
CHELPG
AIM
ESP

	x	y	z
x	7.248	-0.241	0.000
y	-0.241	6.862	0.000
z	0.000	0.000	2.955

<r²>	79.546
(<r²>)^1/2	8.919

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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