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	hartrees
Energy at 0K	-242.358979
Energy at 298.15K	-242.368312
HF Energy	-242.358979
Nuclear repulsion energy	198.021216

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3664	3482	0.00
2	A₁'	2659	2526	0.00
3	A₁'	950	903	0.00
4	A₁'	867	824	0.00
5	A₂'	1319	1254	0.00
6	A₂'	1264	1201	0.00
7	A₂'	1041	990	0.00
8	A₂"	933	887	256.99
9	A₂"	736	700	61.13
10	A₂"	397	378	28.93
11	E'	3666	3484	48.27
11	E'	3666	3484	48.27
12	E'	2649	2517	288.89
12	E'	2649	2517	288.89
13	E'	1510	1435	506.68
13	E'	1510	1435	506.71
14	E'	1406	1336	5.39
14	E'	1406	1336	5.39
15	E'	1079	1026	0.71
15	E'	1079	1026	0.71
16	E'	948	900	0.03
16	E'	948	900	0.03
17	E'	520	494	0.55
17	E'	520	494	0.55
18	E"	922	876	0.00
18	E"	922	876	0.00
19	E"	714	679	0.00
19	E"	714	679	0.00
20	E"	285	271	0.00
20	E"	285	271	0.00

Atom	x (Å)	y (Å)
N1	0.000	1.407
N2	1.219	-0.704
N3	-1.219	-0.704
B4	0.000	-1.447
B5	-1.253	0.724
B6	1.253	0.724
H7	0.000	2.417
H8	2.093	-1.208
H9	-2.093	-1.208
H10	0.000	-2.647
H11	-2.293	1.324
H12	2.293	1.324

	N1	N2	N3	B4	B5	B6	H7	H8	H9	H10	H11	H12
N1		2.4377	2.4377	2.8547	1.4278	1.4278	1.0093	3.3500	3.3500	4.0547	2.2941	2.2941
N2	2.4377		2.4377	1.4278	2.8547	1.4278	3.3500	1.0093	3.3500	2.2941	4.0547	2.2941
N3	2.4377	2.4377		1.4278	1.4278	2.8547	3.3500	3.3500	1.0093	2.2941	2.2941	4.0547
B4	2.8547	1.4278	1.4278		2.5068	2.5068	3.8640	2.1065	2.1065	1.2000	3.5964	3.5964
B5	1.4278	2.8547	1.4278	2.5068		2.5068	2.1065	3.8640	2.1065	3.5964	1.2000	3.5964
B6	1.4278	1.4278	2.8547	2.5068	2.5068		2.1065	2.1065	3.8640	3.5964	3.5964	1.2000
H7	1.0093	3.3500	3.3500	3.8640	2.1065	2.1065		4.1859	4.1859	5.0640	2.5398	2.5398
H8	3.3500	1.0093	3.3500	2.1065	3.8640	2.1065	4.1859		4.1859	2.5398	5.0640	2.5398
H9	3.3500	3.3500	1.0093	2.1065	2.1065	3.8640	4.1859	4.1859		2.5398	2.5398	5.0640
H10	4.0547	2.2941	2.2941	1.2000	3.5964	3.5964	5.0640	2.5398	2.5398		4.5852	4.5852
H11	2.2941	4.0547	2.2941	3.5964	1.2000	3.5964	2.5398	5.0640	2.5398	4.5852		4.5852
H12	2.2941	2.2941	4.0547	3.5964	3.5964	1.2000	2.5398	2.5398	5.0640	4.5852	4.5852

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	B5	N3	117.227	N1	B5	H11	121.387
N1	B6	N2	117.227	N1	B6	H12	121.387
N2	B4	N3	117.227	N2	B4	H10	121.387
N2	B6	H12	121.387	N3	B4	H10	121.387
N3	B5	H11	121.387	B4	N2	B6	122.773
B4	N2	H8	118.613	B4	N3	B5	122.773
B4	N3	H9	118.613	B5	N1	B6	122.773
B5	N1	H7	118.613	B5	N3	H9	118.613
B6	N1	H7	118.613	B6	N2	H8	118.613

All results from a given calculation for B₃N₃H₆ (borazine)

using model chemistry: PBE1PBE/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	-0.594
2	N	-0.594
3	N	-0.594
4	B	0.281
5	B	0.281
6	B	0.281
7	H	0.344
8	H	0.344
9	H	0.344
10	H	-0.031
11	H	-0.031
12	H	-0.031

<r²>	132.932
(<r²>)^1/2	11.530

All results from a given calculation for B3N3H6 (borazine)

using model chemistry: PBE1PBE/6-31G*

States and conformations

All results from a given calculation for B₃N₃H₆ (borazine)