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	hartrees
Energy at 0K	-226.136276
Energy at 298.15K
HF Energy	-225.824825
Nuclear repulsion energy	163.665943

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'	3682	3518	59.74	115.70	0.25	0.41
2	A'	3302	3155	1.23	119.89	0.17	0.29
3	A'	3274	3128	0.39	99.00	0.30	0.46
4	A'	3271	3125	4.64	50.44	0.70	0.82
5	A'	1559	1489	10.03	2.48	0.14	0.24
6	A'	1511	1444	15.18	11.58	0.23	0.37
7	A'	1444	1380	14.70	7.78	0.40	0.57
8	A'	1372	1311	6.62	21.24	0.25	0.40
9	A'	1292	1235	0.56	8.90	0.13	0.22
10	A'	1168	1116	4.53	19.39	0.11	0.20
11	A'	1154	1103	2.57	11.97	0.44	0.62
12	A'	1102	1053	16.48	1.58	0.74	0.85
13	A'	1082	1034	36.93	2.69	0.73	0.84
14	A'	947	905	1.52	1.38	0.69	0.82
15	A'	909	868	8.28	0.69	0.75	0.85
16	A"	883	844	4.34	0.26	0.75	0.86
17	A"	831	794	32.45	0.09	0.75	0.86
18	A"	743	710	36.41	0.13	0.75	0.86
19	A"	687	657	4.21	0.15	0.75	0.86
20	A"	652	623	10.42	0.13	0.75	0.86
21	A"	534	510	88.17	1.17	0.75	0.86

Atom	x (Å)	y (Å)
N1	0.000	1.101
C2	-1.087	0.282
C3	1.115	0.299
N4	-0.740	-0.983
C5	0.634	-0.981
H6	-0.009	2.104
H7	-2.093	0.661
H8	2.110	0.700
H9	1.196	-1.896

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3609	1.3742	2.2115	2.1769	1.0031	2.1384	2.1479	3.2273
C2	1.3609		2.2026	1.3120	2.1353	2.1167	1.0745	3.2242	3.1559
C3	1.3742	2.2026		2.2550	1.3675	2.1273	3.2285	1.0723	2.1964
N4	2.2115	1.3120	2.2550		1.3741	3.1723	2.1289	3.3095	2.1409
C5	2.1769	2.1353	1.3675	1.3741		3.1519	3.1832	2.2368	1.0738
H6	1.0031	2.1167	2.1273	3.1723	3.1519		2.5342	2.5427	4.1782
H7	2.1384	1.0745	3.2285	2.1289	3.1832	2.5342		4.2028	4.1661
H8	2.1479	3.2242	1.0723	3.3095	2.2368	2.5427	4.2028		2.7518
H9	3.2273	3.1559	2.1964	2.1409	1.0738	4.1782	4.1661	2.7518

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.644	N1	C2	H7	122.377
N1	C3	C5	105.121	N1	C3	H8	122.318
C2	N1	C3	107.282	C2	N1	H6	126.447
C2	N4	C5	105.279	C3	N1	H6	126.271
C3	C5	N4	110.674	C3	C5	H9	127.822
N4	C2	H7	125.979	N4	C5	H9	121.504
C5	C3	H8	132.561

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

using model chemistry: B2PLYP=FULLultrafine/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	-0.049
2	C	-0.062
3	C	-0.160
4	N	-0.200
5	C	-0.132
6	H	0.172
7	H	0.141
8	H	0.149
9	H	0.141

	x	y	z	Total
	1.111	3.558	0.000	3.728
CHELPG
AIM
ESP

	x	y	z
x	7.752	-0.155	0.000
y	-0.155	7.404	0.000
z	0.000	0.000	3.979

<r²>	79.630
(<r²>)^1/2	8.924

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

using model chemistry: B2PLYP=FULLultrafine/cc-pVTZ

States and conformations

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