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	hartrees
Energy at 0K	-224.968238
Energy at 298.15K	-224.974206
HF Energy	-224.968238
Nuclear repulsion energy	167.441776

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3130	3100	11.80
2	A₁	2969	2940	4.51
3	A₁	1679	1663	16.71
4	A₁	1374	1361	0.28
5	A₁	1283	1270	52.06
6	A₁	1241	1229	4.98
7	A₁	1029	1019	1.91
8	A₁	915	906	12.91
9	A₂	1078	1068	0.00
10	A₂	901	892	0.00
11	A₂	546	540	0.00
12	B₁	3002	2973	7.87
13	B₁	942	933	20.53
14	B₁	798	790	4.42
15	B₁	379	376	41.19
16	B₂	3116	3086	3.10
17	B₂	1752	1735	0.33
18	B₂	1345	1332	36.46
19	B₂	1175	1163	0.04
20	B₂	1046	1036	23.09
21	B₂	916	907	87.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.186
N2	0.000	0.995	0.283
N3	0.000	-0.995	0.283
C4	0.000	0.720	-0.940
C5	0.000	-0.720	-0.940
H6	-0.893	0.000	1.836
H7	0.893	0.000	1.836
H8	0.000	1.471	-1.732
H9	0.000	-1.471	-1.732

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3443	1.3443	2.2454	2.2454	1.1046	1.1046	3.2686	3.2686
N2	1.3443		1.9907	1.2538	2.1069	2.0499	2.0499	2.0707	3.1852
N3	1.3443	1.9907		2.1069	1.2538	2.0499	2.0499	3.1852	2.0707
C4	2.2454	1.2538	2.1069		1.4403	3.0045	3.0045	1.0915	2.3301
C5	2.2454	2.1069	1.2538	1.4403		3.0045	3.0045	2.3301	1.0915
H6	1.1046	2.0499	2.0499	3.0045	3.0045		1.7861	3.9622	3.9622
H7	1.1046	2.0499	2.0499	3.0045	3.0045	1.7861		3.9622	3.9622
H8	3.2686	2.0707	3.1852	1.0915	2.3301	3.9622	3.9622		2.9425
H9	3.2686	3.1852	2.0707	2.3301	1.0915	3.9622	3.9622	2.9425

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	119.554	C1	N3	C5	119.554
N2	C1	N3	95.534	N2	C1	H6	113.302
N2	C1	H7	113.302	N2	C4	C5	102.679
N2	C4	H8	123.840	N3	C1	H6	113.302
N3	C1	H7	113.302	N3	C5	C4	102.679
N3	C5	H9	123.840	C4	C5	H9	133.480
C5	C4	H8	133.480	H6	C1	H7	107.896

All results from a given calculation for C₃H₄N₂ (2H-Imidazole)

using model chemistry: SVWN/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	C	-0.086
2	N	-0.103
3	N	-0.103
4	C	-0.135
5	C	-0.135
6	H	0.149
7	H	0.149
8	H	0.132
9	H	0.132

<r²>	76.718
(<r²>)^1/2	8.759

All results from a given calculation for C3H4N2 (2H-Imidazole)

using model chemistry: SVWN/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₄N₂ (2H-Imidazole)