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	hartrees
Energy at 0K	-41.896745
Energy at 298.15K	-41.906327
Nuclear repulsion energy	98.877615

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3597	3505	0.00
2	A₁'	2605	2539	0.00
3	A₁'	949	924	0.00
4	A₁'	856	835	0.00
5	A₂'	1346	1312	0.00
6	A₂'	1242	1210	0.00
7	A₂'	1047	1020	0.00
8	A₂"	976	951	285.70
9	A₂"	736	717	81.48
10	A₂"	455	443	31.44
11	E'	3598	3507	17.32
11	E'	3598	3507	17.33
12	E'	2593	2527	335.72
12	E'	2593	2527	335.71
13	E'	1476	1438	477.86
13	E'	1476	1438	477.87
14	E'	1393	1357	87.91
14	E'	1393	1357	87.91
15	E'	1084	1056	0.00
15	E'	1084	1056	0.00
16	E'	929	905	0.06
16	E'	929	905	0.06
17	E'	533	519	0.21
17	E'	533	519	0.21
18	E"	944	920	0.00
18	E"	944	920	0.00
19	E"	770	751	0.00
19	E"	770	751	0.00
20	E"	305	297	0.00
20	E"	305	297	0.00

Atom	x (Å)	y (Å)
N1	0.000	1.424
N2	1.233	-0.712
N3	-1.233	-0.712
B4	0.000	-1.464
B5	-1.268	0.732
B6	1.268	0.732
H7	0.000	2.437
H8	2.111	-1.219
H9	-2.111	-1.219
H10	0.000	-2.663
H11	-2.307	1.332
H12	2.307	1.332

	N1	N2	N3	B4	B5	B6	H7	H8	H9	H10	H11	H12
N1		2.4657	2.4657	2.8875	1.4442	1.4442	1.0135	3.3816	3.3816	4.0870	2.3084	2.3084
N2	2.4657		2.4657	1.4442	2.8875	1.4442	3.3816	1.0135	3.3816	2.3084	4.0870	2.3084
N3	2.4657	2.4657		1.4442	1.4442	2.8875	3.3816	3.3816	1.0135	2.3084	2.3084	4.0870
B4	2.8875	1.4442	1.4442		2.5356	2.5356	3.9009	2.1248	2.1248	1.1995	3.6243	3.6243
B5	1.4442	2.8875	1.4442	2.5356		2.5356	2.1248	3.9009	2.1248	3.6243	1.1995	3.6243
B6	1.4442	1.4442	2.8875	2.5356	2.5356		2.1248	2.1248	3.9009	3.6243	3.6243	1.1995
H7	1.0135	3.3816	3.3816	3.9009	2.1248	2.1248		4.2211	4.2211	5.1005	2.5578	2.5578
H8	3.3816	1.0135	3.3816	2.1248	3.9009	2.1248	4.2211		4.2211	2.5578	5.1005	2.5578
H9	3.3816	3.3816	1.0135	2.1248	2.1248	3.9009	4.2211	4.2211		2.5578	2.5578	5.1005
H10	4.0870	2.3084	2.3084	1.1995	3.6243	3.6243	5.1005	2.5578	2.5578		4.6132	4.6132
H11	2.3084	4.0870	2.3084	3.6243	1.1995	3.6243	2.5578	5.1005	2.5578	4.6132		4.6132
H12	2.3084	2.3084	4.0870	3.6243	3.6243	1.1995	2.5578	2.5578	5.1005	4.6132	4.6132

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	B5	N3	117.229	N1	B5	H11	121.386
N1	B6	N2	117.229	N1	B6	H12	121.386
N2	B4	N3	117.229	N2	B4	H10	121.386
N2	B6	H12	121.386	N3	B4	H10	121.386
N3	B5	H11	121.386	B4	N2	B6	122.771
B4	N2	H8	118.614	B4	N3	B5	122.771
B4	N3	H9	118.614	B5	N1	B6	122.771
B5	N1	H7	118.614	B5	N3	H9	118.614
B6	N1	H7	118.614	B6	N2	H8	118.614

All results from a given calculation for B₃N₃H₆ (borazine)

using model chemistry: B3LYP/CEP-121G

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	-0.406
2	N	-0.406
3	N	-0.406
4	B	0.055
5	B	0.055
6	B	0.055
7	H	0.294
8	H	0.294
9	H	0.294
10	H	0.058
11	H	0.058
12	H	0.058

<r²>	110.748
(<r²>)^1/2	10.524

All results from a given calculation for B3N3H6 (borazine)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for B₃N₃H₆ (borazine)