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	hartrees
Energy at 0K	-242.655700
Energy at 298.15K	-242.665086
Nuclear repulsion energy	198.240305

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3648	3508	0.00
2	A₁'	2618	2517	0.00
3	A₁'	946	910	0.00
4	A₁'	861	828	0.00
5	A₂'	1310	1260	0.00
6	A₂'	1249	1201	0.00
7	A₂'	1040	1000	0.00
8	A₂"	928	892	182.06
9	A₂"	726	698	56.70
10	A₂"	404	388	21.19
11	E'	3650	3509	51.58
11	E'	3650	3509	51.58
12	E'	2608	2508	281.75
12	E'	2608	2508	281.76
13	E'	1484	1427	492.85
13	E'	1484	1427	492.86
14	E'	1394	1341	10.71
14	E'	1394	1341	10.71
15	E'	1079	1037	0.01
15	E'	1079	1037	0.01
16	E'	942	905	0.02
16	E'	942	905	0.02
17	E'	521	501	0.45
17	E'	521	501	0.45
18	E"	917	882	0.00
18	E"	917	882	0.00
19	E"	714	687	0.00
19	E"	714	687	0.00
20	E"	284	273	0.00
20	E"	284	273	0.00

Atom	x (Å)	y (Å)
N1	0.000	1.406
N2	1.217	-0.703
N3	-1.217	-0.703
B4	0.000	-1.447
B5	-1.253	0.724
B6	1.253	0.724
H7	0.000	2.412
H8	2.089	-1.206
H9	-2.089	-1.206
H10	0.000	-2.643
H11	-2.289	1.321
H12	2.289	1.321

	N1	N2	N3	B4	B5	B6	H7	H8	H9	H10	H11	H12
N1		2.4349	2.4349	2.8530	1.4269	1.4269	1.0059	3.3441	3.3441	4.0483	2.2901	2.2901
N2	2.4349		2.4349	1.4269	2.8530	1.4269	3.3441	1.0059	3.3441	2.2901	4.0483	2.2901
N3	2.4349	2.4349		1.4269	1.4269	2.8530	3.3441	3.3441	1.0059	2.2901	2.2901	4.0483
B4	2.8530	1.4269	1.4269		2.5066	2.5066	3.8589	2.1025	2.1025	1.1954	3.5919	3.5919
B5	1.4269	2.8530	1.4269	2.5066		2.5066	2.1025	3.8589	2.1025	3.5919	1.1954	3.5919
B6	1.4269	1.4269	2.8530	2.5066	2.5066		2.1025	2.1025	3.8589	3.5919	3.5919	1.1954
H7	1.0059	3.3441	3.3441	3.8589	2.1025	2.1025		4.1772	4.1772	5.0543	2.5350	2.5350
H8	3.3441	1.0059	3.3441	2.1025	3.8589	2.1025	4.1772		4.1772	2.5350	5.0543	2.5350
H9	3.3441	3.3441	1.0059	2.1025	2.1025	3.8589	4.1772	4.1772		2.5350	2.5350	5.0543
H10	4.0483	2.2901	2.2901	1.1954	3.5919	3.5919	5.0543	2.5350	2.5350		4.5770	4.5770
H11	2.2901	4.0483	2.2901	3.5919	1.1954	3.5919	2.5350	5.0543	2.5350	4.5770		4.5770
H12	2.2901	2.2901	4.0483	3.5919	3.5919	1.1954	2.5350	2.5350	5.0543	4.5770	4.5770

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	B5	N3	117.120	N1	B5	H11	121.440
N1	B6	N2	117.120	N1	B6	H12	121.440
N2	B4	N3	117.120	N2	B4	H10	121.440
N2	B6	H12	121.440	N3	B4	H10	121.440
N3	B5	H11	121.440	B4	N2	B6	122.880
B4	N2	H8	118.560	B4	N3	B5	122.880
B4	N3	H9	118.560	B5	N1	B6	122.880
B5	N1	H7	118.560	B5	N3	H9	118.560
B6	N1	H7	118.560	B6	N2	H8	118.560

All results from a given calculation for B₃N₃H₆ (borazine)

using model chemistry: B3PW91/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	N	-0.110
2	N	-0.110
3	N	-0.110
4	B	-0.037
5	B	-0.037
6	B	-0.037
7	H	0.152
8	H	0.152
9	H	0.152
10	H	-0.005
11	H	-0.005
12	H	-0.005

<r²>	133.217
(<r²>)^1/2	11.542

All results from a given calculation for B3N3H6 (borazine)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for B₃N₃H₆ (borazine)