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	hartrees
Energy at 0K	-242.588600
Energy at 298.15K	-242.597837
HF Energy	-242.588600
Nuclear repulsion energy	196.742741

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3572	3520	0.00
2	A₁'	2582	2544	0.00
3	A₁'	918	905	0.00
4	A₁'	838	826	0.00
5	A₂'	1294	1275	0.00
6	A₂'	1200	1182	0.00
7	A₂'	1021	1006	0.00
8	A₂"	896	883	189.80
9	A₂"	709	699	58.81
10	A₂"	392	386	24.71
11	E'	3574	3522	38.62
11	E'	3574	3522	38.61
12	E'	2572	2535	300.94
12	E'	2572	2535	300.88
13	E'	1442	1421	452.89
13	E'	1442	1421	452.85
14	E'	1360	1341	45.81
14	E'	1360	1341	45.81
15	E'	1057	1042	0.01
15	E'	1057	1042	0.01
16	E'	914	901	0.01
16	E'	914	901	0.01
17	E'	513	506	0.46
17	E'	513	506	0.46
18	E"	888	875	0.00
18	E"	888	875	0.00
19	E"	693	683	0.00
19	E"	693	683	0.00
20	E"	275	271	0.00
20	E"	275	271	0.00

Atom	x (Å)	y (Å)
N1	0.000	1.416
N2	1.226	-0.708
N3	-1.226	-0.708
B4	0.000	-1.461
B5	-1.265	0.731
B6	1.265	0.731
H7	0.000	2.426
H8	2.101	-1.213
H9	-2.101	-1.213
H10	0.000	-2.661
H11	-2.304	1.330
H12	2.304	1.330

	N1	N2	N3	B4	B5	B6	H7	H8	H9	H10	H11	H12
N1		2.4521	2.4521	2.8768	1.4389	1.4389	1.0104	3.3653	3.3653	4.0765	2.3059	2.3059
N2	2.4521		2.4521	1.4389	2.8768	1.4389	3.3653	1.0104	3.3653	2.3059	4.0765	2.3059
N3	2.4521	2.4521		1.4389	1.4389	2.8768	3.3653	3.3653	1.0104	2.3059	2.3059	4.0765
B4	2.8768	1.4389	1.4389		2.5306	2.5306	3.8872	2.1157	2.1157	1.1997	3.6197	3.6197
B5	1.4389	2.8768	1.4389	2.5306		2.5306	2.1157	3.8872	2.1157	3.6197	1.1997	3.6197
B6	1.4389	1.4389	2.8768	2.5306	2.5306		2.1157	2.1157	3.8872	3.6197	3.6197	1.1997
H7	1.0104	3.3653	3.3653	3.8872	2.1157	2.1157		4.2022	4.2022	5.0869	2.5516	2.5516
H8	3.3653	1.0104	3.3653	2.1157	3.8872	2.1157	4.2022		4.2022	2.5516	5.0869	2.5516
H9	3.3653	3.3653	1.0104	2.1157	2.1157	3.8872	4.2022	4.2022		2.5516	2.5516	5.0869
H10	4.0765	2.3059	2.3059	1.1997	3.6197	3.6197	5.0869	2.5516	2.5516		4.6086	4.6086
H11	2.3059	4.0765	2.3059	3.6197	1.1997	3.6197	2.5516	5.0869	2.5516	4.6086		4.6086
H12	2.3059	2.3059	4.0765	3.6197	3.6197	1.1997	2.5516	2.5516	5.0869	4.6086	4.6086

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	B5	N3	116.874	N1	B5	H11	121.563
N1	B6	N2	116.874	N1	B6	H12	121.563
N2	B4	N3	116.874	N2	B4	H10	121.563
N2	B6	H12	121.563	N3	B4	H10	121.563
N3	B5	H11	121.563	B4	N2	B6	123.126
B4	N2	H8	118.437	B4	N3	B5	123.126
B4	N3	H9	118.437	B5	N1	B6	123.126
B5	N1	H7	118.437	B5	N3	H9	118.437
B6	N1	H7	118.437	B6	N2	H8	118.437

All results from a given calculation for B₃N₃H₆ (borazine)

using model chemistry: B97D3/TZVP

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	-0.464
2	N	-0.464
3	N	-0.464
4	B	0.304
5	B	0.304
6	B	0.304
7	H	0.224
8	H	0.224
9	H	0.224
10	H	-0.063
11	H	-0.063
12	H	-0.063

<r²>	135.189
(<r²>)^1/2	11.627

All results from a given calculation for B3N3H6 (borazine)

using model chemistry: B97D3/TZVP

States and conformations

All results from a given calculation for B₃N₃H₆ (borazine)