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	hartrees
Energy at 0K	-226.150269
Energy at 298.15K	-226.156250
HF Energy	-226.150269
Nuclear repulsion energy	163.121338

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3663	3535	58.52
2	A'	3292	3177	0.96
3	A'	3260	3146	0.80
4	A'	3255	3141	5.23
5	A'	1567	1512	11.26
6	A'	1519	1465	16.80
7	A'	1459	1408	9.38
8	A'	1384	1336	6.64
9	A'	1269	1225	0.92
10	A'	1193	1151	3.86
11	A'	1144	1104	2.83
12	A'	1097	1058	28.03
13	A'	1077	1040	27.97
14	A'	939	906	2.14
15	A'	900	869	8.44
16	A"	867	836	3.71
17	A"	811	783	33.02
18	A"	729	703	29.88
19	A"	684	660	2.38
20	A"	649	627	12.75
21	A"	531	512	83.08

Atom	x (Å)	y (Å)
N1	0.000	1.104
C2	-1.087	0.282
C3	1.118	0.303
N4	-0.741	-0.988
C5	0.633	-0.983
H6	-0.011	2.115
H7	-2.106	0.665
H8	2.124	0.712
H9	1.203	-1.910

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3633	1.3754	2.2190	2.1810	1.0111	2.1514	2.1600	3.2452
C2	1.3633		2.2059	1.3155	2.1352	2.1259	1.0884	3.2403	3.1700
C3	1.3754	2.2059		2.2638	1.3751	2.1349	3.2447	1.0859	2.2151
N4	2.2190	1.3155	2.2638		1.3741	3.1872	2.1431	3.3318	2.1519
C5	2.1810	2.1352	1.3751	1.3741		3.1644	3.1965	2.2582	1.0882
H6	1.0111	2.1259	2.1349	3.1872	3.1644		2.5479	2.5547	4.2042
H7	2.1514	1.0884	3.2447	2.1431	3.1965	2.5479		4.2305	4.1927
H8	2.1600	3.2403	1.0859	3.3318	2.2582	2.5547	4.2305		2.7798
H9	3.2452	3.1700	2.2151	2.1519	1.0882	4.2042	4.1927	2.7798

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.844	N1	C2	H7	122.291
N1	C3	C5	104.921	N1	C3	H8	122.262
C2	N1	C3	107.304	C2	N1	H6	126.467
C2	N4	C5	105.073	C3	N1	H6	126.229
C3	C5	N4	110.859	C3	C5	H9	127.734
N4	C2	H7	125.866	N4	C5	H9	121.407
C5	C3	H8	132.817

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

using model chemistry: B3PW91/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	-0.093
2	C	0.134
3	C	0.007
4	N	-0.236
5	C	0.009
6	H	0.106
7	H	0.036
8	H	0.025
9	H	0.012

	x	y	z	Total
	1.019	3.539	0.000	3.682
CHELPG
AIM
ESP

	x	y	z
x	7.352	-0.239	0.000
y	-0.239	6.932	0.000
z	0.000	0.000	2.967

<r²>	79.682
(<r²>)^1/2	8.926

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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