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	hartrees
Energy at 0K	-224.950980
Energy at 298.15K	-224.956798
HF Energy	-224.950980
Nuclear repulsion energy	161.128853

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3136	3101	6.78
2	A'	3119	3085	3.59
3	A'	2965	2933	1.39
4	A'	1621	1604	39.89
5	A'	1529	1512	8.54
6	A'	1275	1261	14.66
7	A'	1267	1253	50.89
8	A'	1250	1236	5.21
9	A'	1184	1171	6.38
10	A'	1069	1057	23.59
11	A'	1017	1006	40.86
12	A'	939	929	2.46
13	A'	875	866	11.76
14	A'	871	861	13.47
15	A"	3002	2969	1.12
16	A"	1081	1069	0.26
17	A"	944	933	9.77
18	A"	913	903	3.06
19	A"	705	697	7.53
20	A"	559	553	16.91
21	A"	342	338	12.08

Atom	x (Å)	y (Å)	z (Å)
N1	-1.190	0.372	0.000
C2	0.000	1.128	0.000
N3	1.120	0.487	0.000
C4	0.718	-0.891	0.000
C5	-0.764	-0.850	0.000
H6	-0.057	2.230	0.000
H7	1.137	-1.428	0.883
H8	1.137	-1.428	-0.883
H9	-1.453	-1.712	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4098	2.3129	2.2878	1.2946	2.1756	3.0717	3.0717	2.1011
C2	1.4098		1.2909	2.1428	2.1208	1.1027	2.9339	2.9339	3.1906
N3	2.3129	1.2909		1.4349	2.3100	2.1032	2.1086	2.1086	3.3845
C4	2.2878	2.1428	1.4349		1.4820	3.2150	1.1155	1.1155	2.3207
C5	1.2946	2.1208	2.3100	1.4820		3.1598	2.1740	2.1740	1.1036
H6	2.1756	1.1027	2.1032	3.2150	3.1598		3.9476	3.9476	4.1817
H7	3.0717	2.9339	2.1086	1.1155	2.1740	3.9476		1.7662	2.7508
H8	3.0717	2.9339	2.1086	1.1155	2.1740	3.9476	1.7662		2.7508
H9	2.1011	3.1906	3.3845	2.3207	1.1036	4.1817	2.7508	2.7508

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.761	N1	C2	H6	119.468
N1	C5	C4	110.785	N1	C5	H9	122.153
C2	N1	C5	103.210	C2	N3	C4	103.521
N3	C2	H6	122.771	N3	C4	C5	104.722
N3	C4	H7	110.917	N3	C4	H8	110.917
C4	C5	H9	127.062	C5	C4	H7	112.881
C5	C4	H8	112.881	H7	C4	H8	104.679

All results from a given calculation for C₃H₄N₂ (4H-Imidazole)

using model chemistry: LSDA/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	-0.125
2	C	0.035
3	N	-0.156
4	C	-0.057
5	C	-0.044
6	H	0.059
7	H	0.118
8	H	0.118
9	H	0.053

	x	y	z	Total
	0.181	-2.056	0.000	2.064
CHELPG
AIM
ESP

	x	y	z
x	6.362	-0.320	0.000
y	-0.320	7.700	0.000
z	0.000	0.000	3.750

<r²>	80.956
(<r²>)^1/2	8.998

All results from a given calculation for C3H4N2 (4H-Imidazole)

using model chemistry: LSDA/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₄N₂ (4H-Imidazole)