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	hartrees
Energy at 0K	-242.789642
Energy at 298.15K	-242.799052
Nuclear repulsion energy	198.232297

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3623	3509	0.00
2	A₁'	2623	2541	0.00
3	A₁'	947	918	0.00
4	A₁'	864	837	0.00
5	A₂'	1321	1280	0.00
6	A₂'	1232	1194	0.00
7	A₂'	1050	1017	0.00
8	A₂"	935	906	187.43
9	A₂"	727	705	59.09
10	A₂"	408	395	21.70
11	E'	3624	3511	47.81
11	E'	3624	3511	47.80
12	E'	2614	2532	285.73
12	E'	2614	2532	285.76
13	E'	1478	1432	490.14
13	E'	1478	1432	490.15
14	E'	1397	1353	30.29
14	E'	1397	1353	30.30
15	E'	1082	1049	0.07
15	E'	1082	1049	0.07
16	E'	941	911	0.00
16	E'	941	911	0.00
17	E'	528	511	0.50
17	E'	528	511	0.50
18	E"	923	894	0.00
18	E"	923	894	0.00
19	E"	717	694	0.00
19	E"	717	694	0.00
20	E"	288	279	0.00
20	E"	288	279	0.00

Atom	x (Å)	y (Å)
N1	0.000	1.406
N2	1.218	-0.703
N3	-1.218	-0.703
B4	0.000	-1.448
B5	-1.254	0.724
B6	1.254	0.724
H7	0.000	2.412
H8	2.088	-1.206
H9	-2.088	-1.206
H10	0.000	-2.639
H11	-2.286	1.320
H12	2.286	1.320

	N1	N2	N3	B4	B5	B6	H7	H8	H9	H10	H11	H12
N1		2.4352	2.4352	2.8541	1.4275	1.4275	1.0055	3.3441	3.3441	4.0452	2.2872	2.2872
N2	2.4352		2.4352	1.4275	2.8541	1.4275	3.3441	1.0055	3.3441	2.2872	4.0452	2.2872
N3	2.4352	2.4352		1.4275	1.4275	2.8541	3.3441	3.3441	1.0055	2.2872	2.2872	4.0452
B4	2.8541	1.4275	1.4275		2.5082	2.5082	3.8597	2.1025	2.1025	1.1911	3.5895	3.5895
B5	1.4275	2.8541	1.4275	2.5082		2.5082	2.1025	3.8597	2.1025	3.5895	1.1911	3.5895
B6	1.4275	1.4275	2.8541	2.5082	2.5082		2.1025	2.1025	3.8597	3.5895	3.5895	1.1911
H7	1.0055	3.3441	3.3441	3.8597	2.1025	2.1025		4.1769	4.1769	5.0507	2.5330	2.5330
H8	3.3441	1.0055	3.3441	2.1025	3.8597	2.1025	4.1769		4.1769	2.5330	5.0507	2.5330
H9	3.3441	3.3441	1.0055	2.1025	2.1025	3.8597	4.1769	4.1769		2.5330	2.5330	5.0507
H10	4.0452	2.2872	2.2872	1.1911	3.5895	3.5895	5.0507	2.5330	2.5330		4.5712	4.5712
H11	2.2872	4.0452	2.2872	3.5895	1.1911	3.5895	2.5330	5.0507	2.5330	4.5712		4.5712
H12	2.2872	2.2872	4.0452	3.5895	3.5895	1.1911	2.5330	2.5330	5.0507	4.5712	4.5712

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	B5	N3	117.069	N1	B5	H11	121.465
N1	B6	N2	117.069	N1	B6	H12	121.465
N2	B4	N3	117.069	N2	B4	H10	121.465
N2	B6	H12	121.465	N3	B4	H10	121.465
N3	B5	H11	121.465	B4	N2	B6	122.931
B4	N2	H8	118.535	B4	N3	B5	122.931
B4	N3	H9	118.535	B5	N1	B6	122.931
B5	N1	H7	118.535	B5	N3	H9	118.535
B6	N1	H7	118.535	B6	N2	H8	118.535

All results from a given calculation for B₃N₃H₆ (borazine)

using model chemistry: B3LYP/cc-pVQZ

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	-0.431
2	N	-0.431
3	N	-0.431
4	B	0.413
5	B	0.413
6	B	0.413
7	H	0.142
8	H	0.142
9	H	0.142
10	H	-0.123
11	H	-0.123
12	H	-0.123

<r²>	133.556
(<r²>)^1/2	11.557

All results from a given calculation for B3N3H6 (borazine)

using model chemistry: B3LYP/cc-pVQZ

States and conformations

All results from a given calculation for B₃N₃H₆ (borazine)