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	hartrees
Energy at 0K	-242.322568
Energy at 298.15K	-242.331751
Nuclear repulsion energy	196.740829

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3535	3485	0.00
2	A₁'	2599	2561	0.00
3	A₁'	920	907	0.00
4	A₁'	841	829	0.00
5	A₂'	1273	1255	0.00
6	A₂'	1226	1209	0.00
7	A₂'	1009	995	0.00
8	A₂"	892	880	210.55
9	A₂"	718	708	52.87
10	A₂"	391	386	23.39
11	E'	3537	3487	34.96
11	E'	3537	3487	34.98
12	E'	2590	2552	265.64
12	E'	2590	2552	265.66
13	E'	1456	1435	418.37
13	E'	1456	1435	418.40
14	E'	1359	1339	3.96
14	E'	1359	1339	3.95
15	E'	1048	1033	1.31
15	E'	1048	1033	1.31
16	E'	919	906	0.00
16	E'	919	906	0.00
17	E'	506	498	0.83
17	E'	506	498	0.83
18	E"	885	872	0.00
18	E"	885	872	0.00
19	E"	695	685	0.00
19	E"	695	685	0.00
20	E"	280	276	0.00
20	E"	280	276	0.00

Atom	x (Å)	y (Å)
N1	0.000	1.414
N2	1.225	-0.707
N3	-1.225	-0.707
B4	0.000	-1.459
B5	-1.263	0.729
B6	1.263	0.729
H7	0.000	2.433
H8	2.107	-1.217
H9	-2.107	-1.217
H10	0.000	-2.665
H11	-2.308	1.333
H12	2.308	1.333

	N1	N2	N3	B4	B5	B6	H7	H8	H9	H10	H11	H12
N1		2.4498	2.4498	2.8731	1.4370	1.4370	1.0186	3.3706	3.3706	4.0798	2.3098	2.3098
N2	2.4498		2.4498	1.4370	2.8731	1.4370	3.3706	1.0186	3.3706	2.3098	4.0798	2.3098
N3	2.4498	2.4498		1.4370	1.4370	2.8731	3.3706	3.3706	1.0186	2.3098	2.3098	4.0798
B4	2.8731	1.4370	1.4370		2.5265	2.5265	3.8917	2.1209	2.1209	1.2068	3.6222	3.6222
B5	1.4370	2.8731	1.4370	2.5265		2.5265	2.1209	3.8917	2.1209	3.6222	1.2068	3.6222
B6	1.4370	1.4370	2.8731	2.5265	2.5265		2.1209	2.1209	3.8917	3.6222	3.6222	1.2068
H7	1.0186	3.3706	3.3706	3.8917	2.1209	2.1209		4.2141	4.2141	5.0984	2.5572	2.5572
H8	3.3706	1.0186	3.3706	2.1209	3.8917	2.1209	4.2141		4.2141	2.5572	5.0984	2.5572
H9	3.3706	3.3706	1.0186	2.1209	2.1209	3.8917	4.2141	4.2141		2.5572	2.5572	5.0984
H10	4.0798	2.3098	2.3098	1.2068	3.6222	3.6222	5.0984	2.5572	2.5572		4.6167	4.6167
H11	2.3098	4.0798	2.3098	3.6222	1.2068	3.6222	2.5572	5.0984	2.5572	4.6167		4.6167
H12	2.3098	2.3098	4.0798	3.6222	3.6222	1.2068	2.5572	2.5572	5.0984	4.6167	4.6167

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	B5	N3	116.943	N1	B5	H11	121.529
N1	B6	N2	116.943	N1	B6	H12	121.529
N2	B4	N3	116.943	N2	B4	H10	121.529
N2	B6	H12	121.529	N3	B4	H10	121.529
N3	B5	H11	121.529	B4	N2	B6	123.057
B4	N2	H8	118.471	B4	N3	B5	123.057
B4	N3	H9	118.471	B5	N1	B6	123.057
B5	N1	H7	118.471	B5	N3	H9	118.471
B6	N1	H7	118.471	B6	N2	H8	118.471

All results from a given calculation for B₃N₃H₆ (borazine)

using model chemistry: PBEPBE/6-31G*

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	-0.511
2	N	-0.511
3	N	-0.511
4	B	0.222
5	B	0.222
6	B	0.222
7	H	0.322
8	H	0.322
9	H	0.322
10	H	-0.033
11	H	-0.033
12	H	-0.033

<r²>	134.451
(<r²>)^1/2	11.595

All results from a given calculation for B3N3H6 (borazine)

using model chemistry: PBEPBE/6-31G*

States and conformations

All results from a given calculation for B₃N₃H₆ (borazine)