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	hartrees
Energy at 0K	-225.982834
Energy at 298.15K
HF Energy	-225.741063
Nuclear repulsion energy	163.048385

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3676	3487	53.18	109.94	0.28	0.44
2	A'	3325	3154	2.04	106.04	0.16	0.28
3	A'	3300	3131	1.81	86.00	0.29	0.45
4	A'	3295	3126	6.37	62.65	0.61	0.76
5	A'	1579	1498	11.80	1.64	0.17	0.29
6	A'	1530	1451	17.82	9.38	0.33	0.50
7	A'	1466	1390	18.23	5.74	0.57	0.72
8	A'	1391	1320	9.28	17.49	0.31	0.48
9	A'	1301	1234	0.61	6.41	0.23	0.37
10	A'	1178	1117	4.76	15.59	0.15	0.26
11	A'	1169	1109	2.48	16.27	0.47	0.64
12	A'	1117	1060	17.87	1.79	0.73	0.84
13	A'	1093	1036	33.77	3.36	0.73	0.84
14	A'	947	898	1.69	1.82	0.66	0.80
15	A'	908	861	8.10	1.02	0.75	0.86
16	A"	847	804	8.40	1.34	0.75	0.86
17	A"	798	757	33.95	0.19	0.75	0.86
18	A"	714	677	22.15	1.35	0.75	0.86
19	A"	685	650	3.30	0.19	0.75	0.86
20	A"	645	612	17.75	0.25	0.75	0.86
21	A"	503	477	100.00	1.85	0.75	0.86

Atom	x (Å)	y (Å)
N1	0.000	1.106
C2	-1.090	0.282
C3	1.120	0.301
N4	-0.743	-0.988
C5	0.636	-0.983
H6	-0.009	2.114
H7	-2.101	0.663
H8	2.118	0.707
H9	1.198	-1.905

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3661	1.3791	2.2218	2.1830	1.0089	2.1469	2.1553	3.2399
C2	1.3661		2.2100	1.3169	2.1397	2.1273	1.0801	3.2363	3.1649
C3	1.3791	2.2100		2.2655	1.3718	2.1365	3.2410	1.0779	2.2068
N4	2.2218	1.3169	2.2655		1.3788	3.1883	2.1377	3.3260	2.1464
C5	2.1830	2.1397	1.3718	1.3788		3.1637	3.1932	2.2482	1.0798
H6	1.0089	2.1273	2.1365	3.1883	3.1637		2.5458	2.5507	4.1965
H7	2.1469	1.0801	3.2410	2.1377	3.1932	2.5458		4.2192	4.1802
H8	2.1553	3.2363	1.0779	3.3260	2.2482	2.5507	4.2192		2.7695
H9	3.2399	3.1649	2.2068	2.1464	1.0798	4.1965	4.1802	2.7695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.794	N1	C2	H7	122.283
N1	C3	C5	105.036	N1	C3	H8	122.132
C2	N1	C3	107.226	C2	N1	H6	126.542
C2	N4	C5	105.048	C3	N1	H6	126.232
C3	C5	N4	110.897	C3	C5	H9	127.957
N4	C2	H7	125.923	N4	C5	H9	121.146
C5	C3	H8	132.832

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

using model chemistry: B2PLYP=FULLultrafine/6-31G*

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	-0.568
2	C	0.192
3	C	0.001
4	N	-0.423
5	C	-0.048
6	H	0.353
7	H	0.170
8	H	0.170
9	H	0.153

	x	y	z	Total
	1.147	3.603	0.000	3.781
CHELPG
AIM
ESP

	x	y	z
x	6.974	-0.195	0.000
y	-0.195	6.728	0.000
z	0.000	0.000	2.568

<r²>	79.762
(<r²>)^1/2	8.931

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

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

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