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	hartrees
Energy at 0K	-226.136347
Energy at 298.15K	-226.142280
HF Energy	-226.136347
Nuclear repulsion energy	160.735266

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3222	3108	10.17
2	A'	3202	3089	8.06
3	A'	3046	2939	2.26
4	A'	1656	1598	47.56
5	A'	1559	1504	11.80
6	A'	1373	1325	25.07
7	A'	1318	1271	28.58
8	A'	1301	1255	5.35
9	A'	1245	1201	4.93
10	A'	1054	1016	47.49
11	A'	1015	979	22.83
12	A'	949	916	3.54
13	A'	887	856	2.55
14	A'	880	849	12.94
15	A"	3085	2976	0.37
16	A"	1144	1104	0.42
17	A"	996	961	14.70
18	A"	963	929	1.91
19	A"	744	718	6.02
20	A"	569	549	21.34
21	A"	369	356	6.31

Atom	x (Å)	y (Å)	z (Å)
N1	-1.196	0.363	0.000
C2	0.000	1.135	0.000
N3	1.118	0.499	0.000
C4	0.728	-0.899	0.000
C5	-0.766	-0.854	0.000
H6	-0.067	2.223	0.000
H7	1.139	-1.417	0.883
H8	1.139	-1.417	-0.883
H9	-1.442	-1.711	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4235	2.3174	2.3010	1.2907	2.1757	3.0656	3.0656	2.0883
C2	1.4235		1.2862	2.1609	2.1316	1.0899	2.9310	2.9310	3.1907
N3	2.3174	1.2862		1.4513	2.3190	2.0923	2.1097	2.1097	3.3817
C4	2.3010	2.1609	1.4513		1.4947	3.2221	1.1027	1.1027	2.3173
C5	1.2907	2.1316	2.3190	1.4947		3.1555	2.1734	2.1734	1.0916
H6	2.1757	1.0899	2.0923	3.2221	3.1555		3.9352	3.9352	4.1673
H7	3.0656	2.9310	2.1097	1.1027	2.1734	3.9352		1.7653	2.7435
H8	3.0656	2.9310	2.1097	1.1027	2.1734	3.9352	1.7653		2.7435
H9	2.0883	3.1907	3.3817	2.3173	1.0916	4.1673	2.7435	2.7435

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.483	N1	C2	H6	119.314
N1	C5	C4	111.189	N1	C5	H9	122.247
C2	N1	C5	103.400	C2	N3	C4	104.094
N3	C2	H6	123.203	N3	C4	C5	103.834
N3	C4	H7	110.649	N3	C4	H8	110.649
C4	C5	H9	126.564	C5	C4	H7	112.724
C5	C4	H8	112.724	H7	C4	H8	106.347

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

using model chemistry: B3PW91/aug-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	-0.436
2	C	0.534
3	N	-0.368
4	C	0.791
5	C	0.316
6	H	-0.173
7	H	-0.199
8	H	-0.199
9	H	-0.264

	x	y	z	Total
	0.028	-2.128	0.000	2.129
CHELPG
AIM
ESP

	x	y	z
x	7.669	-0.282	0.000
y	-0.282	8.265	0.000
z	0.000	0.000	4.981

<r²>	81.623
(<r²>)^1/2	9.035

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

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

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