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	hartrees
Energy at 0K	-226.232002
Energy at 298.15K	-226.237962
HF Energy	-226.232002
Nuclear repulsion energy	162.743839

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3640	3531	51.26
2	A'	3276	3178	1.45
3	A'	3245	3148	0.67
4	A'	3241	3144	6.21
5	A'	1558	1511	10.49
6	A'	1505	1460	16.76
7	A'	1442	1399	10.53
8	A'	1368	1327	6.22
9	A'	1268	1230	0.62
10	A'	1173	1138	4.57
11	A'	1136	1102	2.83
12	A'	1088	1055	21.42
13	A'	1070	1038	32.00
14	A'	939	911	1.95
15	A'	902	875	8.85
16	A"	864	838	3.37
17	A"	808	784	30.15
18	A"	727	705	26.27
19	A"	682	662	2.69
20	A"	647	627	11.22
21	A"	517	501	81.42

Atom	x (Å)	y (Å)
N1	0.000	1.107
C2	-1.091	0.282
C3	1.121	0.302
N4	-0.744	-0.989
C5	0.635	-0.986
H6	-0.011	2.119
H7	-2.110	0.665
H8	2.127	0.711
H9	1.204	-1.913

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3679	1.3803	2.2239	2.1868	1.0118	2.1553	2.1637	3.2512
C2	1.3679		2.2127	1.3176	2.1418	2.1309	1.0883	3.2469	3.1759
C3	1.3803	2.2127		2.2685	1.3766	2.1404	3.2515	1.0858	2.2170
N4	2.2239	1.3176	2.2685		1.3788	3.1929	2.1456	3.3366	2.1557
C5	2.1868	2.1418	1.3766	1.3788		3.1708	3.2032	2.2596	1.0880
H6	1.0118	2.1309	2.1404	3.1929	3.1708		2.5528	2.5597	4.2109
H7	2.1553	1.0883	3.2515	2.1456	3.2032	2.5528		4.2372	4.1988
H8	2.1637	3.2469	1.0858	3.3366	2.2596	2.5597	4.2372		2.7822
H9	3.2512	3.1759	2.2170	2.1557	1.0880	4.2109	4.1988	2.7822

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.797	N1	C2	H7	122.274
N1	C3	C5	104.974	N1	C3	H8	122.212
C2	N1	C3	107.252	C2	N1	H6	126.476
C2	N4	C5	105.152	C3	N1	H6	126.272
C3	C5	N4	110.825	C3	C5	H9	127.807
N4	C2	H7	125.929	N4	C5	H9	121.368
C5	C3	H8	132.813

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

using model chemistry: B3LYPultrafine/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	-0.053
2	C	0.129
3	C	0.025
4	N	-0.205
5	C	0.031
6	H	0.089
7	H	0.007
8	H	-0.005
9	H	-0.019

	x	y	z	Total
	1.006	3.498	0.000	3.640
CHELPG
AIM
ESP

	x	y	z
x	7.400	-0.252	0.000
y	-0.252	6.992	0.000
z	0.000	0.000	2.944

<r²>	80.090
(<r²>)^1/2	8.949

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

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

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