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	hartrees
Energy at 0K	-241.287763
Energy at 298.15K	-241.297076
Nuclear repulsion energy	198.347893

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3554	3515	0.00
2	A₁'	2576	2548	0.00
3	A₁'	941	931	0.00
4	A₁'	848	839	0.00
5	A₂'	1303	1289	0.00
6	A₂'	1236	1222	0.00
7	A₂'	989	978	0.00
8	A₂"	896	886	139.12
9	A₂"	714	706	49.57
10	A₂"	416	411	16.25
11	E'	3556	3517	67.11
11	E'	3556	3517	67.12
12	E'	2568	2540	233.46
12	E'	2568	2540	233.48
13	E'	1480	1464	375.68
13	E'	1480	1464	375.65
14	E'	1354	1339	0.04
14	E'	1354	1339	0.04
15	E'	1049	1038	2.70
15	E'	1049	1038	2.70
16	E'	921	911	0.00
16	E'	921	911	0.00
17	E'	513	508	0.83
17	E'	513	508	0.83
18	E"	881	871	0.00
18	E"	881	871	0.00
19	E"	710	702	0.00
19	E"	710	702	0.00
20	E"	288	285	0.00
20	E"	288	285	0.00

Atom	x (Å)	y (Å)
N1	0.000	1.399
N2	1.212	-0.700
N3	-1.212	-0.700
B4	0.000	-1.444
B5	-1.251	0.722
B6	1.251	0.722
H7	0.000	2.420
H8	2.096	-1.210
H9	-2.096	-1.210
H10	0.000	-2.659
H11	-2.303	1.330
H12	2.303	1.330

	N1	N2	N3	B4	B5	B6	H7	H8	H9	H10	H11	H12
N1		2.4232	2.4232	2.8434	1.4222	1.4222	1.0213	3.3468	3.3468	4.0584	2.3041	2.3041
N2	2.4232		2.4232	1.4222	2.8434	1.4222	3.3468	1.0213	3.3468	2.3041	4.0584	2.3041
N3	2.4232	2.4232		1.4222	1.4222	2.8434	3.3468	3.3468	1.0213	2.3041	2.3041	4.0584
B4	2.8434	1.4222	1.4222		2.5017	2.5017	3.8647	2.1091	2.1091	1.2150	3.6055	3.6055
B5	1.4222	2.8434	1.4222	2.5017		2.5017	2.1091	3.8647	2.1091	3.6055	1.2150	3.6055
B6	1.4222	1.4222	2.8434	2.5017	2.5017		2.1091	2.1091	3.8647	3.6055	3.6055	1.2150
H7	1.0213	3.3468	3.3468	3.8647	2.1091	2.1091		4.1921	4.1921	5.0797	2.5483	2.5483
H8	3.3468	1.0213	3.3468	2.1091	3.8647	2.1091	4.1921		4.1921	2.5483	5.0797	2.5483
H9	3.3468	3.3468	1.0213	2.1091	2.1091	3.8647	4.1921	4.1921		2.5483	2.5483	5.0797
H10	4.0584	2.3041	2.3041	1.2150	3.6055	3.6055	5.0797	2.5483	2.5483		4.6061	4.6061
H11	2.3041	4.0584	2.3041	3.6055	1.2150	3.6055	2.5483	5.0797	2.5483	4.6061		4.6061
H12	2.3041	2.3041	4.0584	3.6055	3.6055	1.2150	2.5483	2.5483	5.0797	4.6061	4.6061

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	B5	N3	116.835	N1	B5	H11	121.583
N1	B6	N2	116.835	N1	B6	H12	121.583
N2	B4	N3	116.835	N2	B4	H10	121.583
N2	B6	H12	121.583	N3	B4	H10	121.583
N3	B5	H11	121.583	B4	N2	B6	123.165
B4	N2	H8	118.417	B4	N3	B5	123.165
B4	N3	H9	118.417	B5	N1	B6	123.165
B5	N1	H7	118.417	B5	N3	H9	118.417
B6	N1	H7	118.417	B6	N2	H8	118.417

All results from a given calculation for B₃N₃H₆ (borazine)

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	0.158
2	N	0.158
3	N	0.158
4	B	-0.282
5	B	-0.282
6	B	-0.282
7	H	0.117
8	H	0.117
9	H	0.117
10	H	0.007
11	H	0.007
12	H	0.007

<r²>	132.975
(<r²>)^1/2	11.531

All results from a given calculation for B3N3H6 (borazine)

using model chemistry: LSDA/cc-pVDZ

States and conformations

All results from a given calculation for B₃N₃H₆ (borazine)