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	hartrees
Energy at 0K	-39.084297
Energy at 298.15K	-39.090320
HF Energy	-39.084297
Nuclear repulsion energy	83.285461

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3644	3551	32.01
2	A'	3272	3188	6.06
3	A'	3251	3168	4.19
4	A'	3245	3162	3.99
5	A'	1525	1486	14.85
6	A'	1462	1425	12.81
7	A'	1393	1358	12.75
8	A'	1331	1297	7.99
9	A'	1265	1232	1.17
10	A'	1149	1120	0.70
11	A'	1114	1085	8.67
12	A'	1088	1060	20.34
13	A'	1052	1025	45.14
14	A'	934	910	3.76
15	A'	896	873	8.48
16	A"	876	854	5.98
17	A"	807	786	51.01
18	A"	752	733	41.82
19	A"	669	652	0.62
20	A"	645	628	84.38
21	A"	608	592	65.31

Atom	x (Å)	y (Å)
N1	0.000	1.125
C2	-1.116	0.291
C3	1.140	0.303
N4	-0.756	-1.002
C5	0.655	-1.001
H6	-0.003	2.136
H7	-2.131	0.663
H8	2.142	0.706
H9	1.209	-1.928

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3931	1.4053	2.2573	2.2251	1.0108	2.1803	2.1826	3.2841
C2	1.3931		2.2559	1.3424	2.1922	2.1543	1.0807	3.2841	3.2145
C3	1.4053	2.2559		2.3016	1.3922	2.1597	3.2903	1.0797	2.2327
N4	2.2573	1.3424	2.3016		1.4103	3.2268	2.1591	3.3633	2.1724
C5	2.2251	2.1922	1.3922	1.4103		3.2056	3.2446	2.2642	1.0801
H6	1.0108	2.1543	2.1597	3.2268	3.2056		2.5879	2.5781	4.2411
H7	2.1803	1.0807	3.2903	2.1591	3.2446	2.5879		4.2728	4.2271
H8	2.1826	3.2841	1.0797	3.3633	2.2642	2.5781	4.2728		2.7941
H9	3.2841	3.2145	2.2327	2.1724	1.0801	4.2411	4.2271	2.7941

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.205	N1	C2	H7	123.127
N1	C3	C5	105.385	N1	C3	H8	122.338
C2	N1	C3	107.442	C2	N1	H6	126.598
C2	N4	C5	105.549	C3	N1	H6	125.960
C3	C5	N4	110.419	C3	C5	H9	128.690
N4	C2	H7	125.668	N4	C5	H9	120.891
C5	C3	H8	132.277

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

using model chemistry: B3LYP/CEP-121G

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	-0.233
2	C	-0.260
3	C	-0.142
4	N	0.041
5	C	-0.249
6	H	0.318
7	H	0.174
8	H	0.187
9	H	0.165

	x	y	z	Total
	1.355	3.901	0.000	4.129
CHELPG
AIM
ESP

	x	y	z
x	7.660	-0.151	0.000
y	-0.151	7.372	0.000
z	0.000	0.000	3.593

<r²>	68.364
(<r²>)^1/2	8.268

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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