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	hartrees
Energy at 0K	-242.654351
Energy at 298.15K	-242.663947
Nuclear repulsion energy	196.769515

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3638	3497	0.00
2	A₁'	2672	2569	0.00
3	A₁'	958	920	0.00
4	A₁'	868	834	0.00
5	A₂'	1351	1299	0.00
6	A₂'	1271	1221	0.00
7	A₂'	1064	1023	0.00
8	A₂"	1004	965	273.03
9	A₂"	746	717	93.57
10	A₂"	464	446	34.46
11	E'	3640	3499	34.90
11	E'	3640	3499	34.90
12	E'	2661	2557	289.50
12	E'	2661	2557	289.50
13	E'	1489	1432	522.12
13	E'	1489	1432	522.11
14	E'	1411	1356	32.45
14	E'	1411	1356	32.44
15	E'	1098	1056	0.13
15	E'	1098	1056	0.13
16	E'	947	911	0.36
16	E'	947	911	0.36
17	E'	539	518	0.60
17	E'	539	518	0.60
18	E"	967	929	0.00
18	E"	967	929	0.00
19	E"	783	753	0.00
19	E"	783	753	0.00
20	E"	311	299	0.00
20	E"	311	299	0.00

Atom	x (Å)	y (Å)
N1	0.000	1.420
N2	1.229	-0.710
N3	-1.229	-0.710
B4	0.000	-1.457
B5	-1.262	0.729
B6	1.262	0.729
H7	0.000	2.433
H8	2.107	-1.217
H9	-2.107	-1.217
H10	0.000	-2.648
H11	-2.293	1.324
H12	2.293	1.324

	N1	N2	N3	B4	B5	B6	H7	H8	H9	H10	H11	H12
N1		2.4587	2.4587	2.8766	1.4386	1.4386	1.0136	3.3748	3.3748	4.0673	2.2950	2.2950
N2	2.4587		2.4587	1.4386	2.8766	1.4386	3.3748	1.0136	3.3748	2.2950	4.0673	2.2950
N3	2.4587	2.4587		1.4386	1.4386	2.8766	3.3748	3.3748	1.0136	2.2950	2.2950	4.0673
B4	2.8766	1.4386	1.4386		2.5236	2.5236	3.8901	2.1208	2.1208	1.1908	3.6044	3.6044
B5	1.4386	2.8766	1.4386	2.5236		2.5236	2.1208	3.8901	2.1208	3.6044	1.1908	3.6044
B6	1.4386	1.4386	2.8766	2.5236	2.5236		2.1208	2.1208	3.8901	3.6044	3.6044	1.1908
H7	1.0136	3.3748	3.3748	3.8901	2.1208	2.1208		4.2143	4.2143	5.0809	2.5472	2.5472
H8	3.3748	1.0136	3.3748	2.1208	3.8901	2.1208	4.2143		4.2143	2.5472	5.0809	2.5472
H9	3.3748	3.3748	1.0136	2.1208	2.1208	3.8901	4.2143	4.2143		2.5472	2.5472	5.0809
H10	4.0673	2.2950	2.2950	1.1908	3.6044	3.6044	5.0809	2.5472	2.5472		4.5861	4.5861
H11	2.2950	4.0673	2.2950	3.6044	1.1908	3.6044	2.5472	5.0809	2.5472	4.5861		4.5861
H12	2.2950	2.2950	4.0673	3.6044	3.6044	1.1908	2.5472	2.5472	5.0809	4.5861	4.5861

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	B5	N3	117.414	N1	B5	H11	121.293
N1	B6	N2	117.414	N1	B6	H12	121.293
N2	B4	N3	117.414	N2	B4	H10	121.293
N2	B6	H12	121.293	N3	B4	H10	121.293
N3	B5	H11	121.293	B4	N2	B6	122.586
B4	N2	H8	118.707	B4	N3	B5	122.586
B4	N3	H9	118.707	B5	N1	B6	122.586
B5	N1	H7	118.707	B5	N3	H9	118.707
B6	N1	H7	118.707	B6	N2	H8	118.707

All results from a given calculation for B₃N₃H₆ (borazine)

using model chemistry: B3LYP/LANL2DZ

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	-0.424
2	N	-0.424
3	N	-0.424
4	B	0.011
5	B	0.011
6	B	0.011
7	H	0.310
8	H	0.310
9	H	0.310
10	H	0.104
11	H	0.104
12	H	0.104

<r²>	134.886
(<r²>)^1/2	11.614

All results from a given calculation for B3N3H6 (borazine)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for B₃N₃H₆ (borazine)