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	hartrees
Energy at 0K	-239.572634
Energy at 298.15K	-239.581971
Nuclear repulsion energy	197.983804

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3821	3358	0.00
2	A₁'	3089	2715	0.00
3	A₁'	1026	902	0.00
4	A₁'	931	818	0.00
5	A₂'	1436	1262	0.00
6	A₂'	1325	1164	0.00
7	A₂'	1150	1011	0.00
8	A₂"	1021	898	316.57
9	A₂"	781	687	15.07
10	A₂"	473	416	24.50
11	E'	3821	3358	28.50
11	E'	3821	3358	28.50
12	E'	3087	2713	30.71
12	E'	3087	2713	30.71
13	E'	1632	1434	391.84
13	E'	1632	1434	391.84
14	E'	1551	1363	0.14
14	E'	1551	1363	0.14
15	E'	1183	1040	0.33
15	E'	1183	1040	0.33
16	E'	1036	910	2.04
16	E'	1036	910	2.04
17	E'	562	494	1.28
17	E'	562	494	1.28
18	E"	1002	880	0.00
18	E"	1002	880	0.00
19	E"	799	702	0.00
19	E"	799	702	0.00
20	E"	321	282	0.00
20	E"	321	282	0.00

Atom	x (Å)	y (Å)
N1	0.000	1.403
N2	1.215	-0.701
N3	-1.215	-0.701
B4	0.000	-1.451
B5	-1.257	0.726
B6	1.257	0.726
H7	0.000	2.441
H8	2.114	-1.220
H9	-2.114	-1.220
H10	0.000	-2.622
H11	-2.270	1.311
H12	2.270	1.311

	N1	N2	N3	B4	B5	B6	H7	H8	H9	H10	H11	H12
N1		2.4293	2.4293	2.8540	1.4276	1.4276	1.0380	3.3685	3.3685	4.0241	2.2722	2.2722
N2	2.4293		2.4293	1.4276	2.8540	1.4276	3.3685	1.0380	3.3685	2.2722	4.0241	2.2722
N3	2.4293	2.4293		1.4276	1.4276	2.8540	3.3685	3.3685	1.0380	2.2722	2.2722	4.0241
B4	2.8540	1.4276	1.4276		2.5140	2.5140	3.8920	2.1262	2.1262	1.1701	3.5755	3.5755
B5	1.4276	2.8540	1.4276	2.5140		2.5140	2.1262	3.8920	2.1262	3.5755	1.1701	3.5755
B6	1.4276	1.4276	2.8540	2.5140	2.5140		2.1262	2.1262	3.8920	3.5755	3.5755	1.1701
H7	1.0380	3.3685	3.3685	3.8920	2.1262	2.1262		4.2272	4.2272	5.0621	2.5359	2.5359
H8	3.3685	1.0380	3.3685	2.1262	3.8920	2.1262	4.2272		4.2272	2.5359	5.0621	2.5359
H9	3.3685	3.3685	1.0380	2.1262	2.1262	3.8920	4.2272	4.2272		2.5359	2.5359	5.0621
H10	4.0241	2.2722	2.2722	1.1701	3.5755	3.5755	5.0621	2.5359	2.5359		4.5407	4.5407
H11	2.2722	4.0241	2.2722	3.5755	1.1701	3.5755	2.5359	5.0621	2.5359	4.5407		4.5407
H12	2.2722	2.2722	4.0241	3.5755	3.5755	1.1701	2.5359	2.5359	5.0621	4.5407	4.5407

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	B5	N3	116.601	N1	B5	H11	121.699
N1	B6	N2	116.601	N1	B6	H12	121.699
N2	B4	N3	116.601	N2	B4	H10	121.699
N2	B6	H12	121.699	N3	B4	H10	121.699
N3	B5	H11	121.699	B4	N2	B6	123.399
B4	N2	H8	118.301	B4	N3	B5	123.399
B4	N3	H9	118.301	B5	N1	B6	123.399
B5	N1	H7	118.301	B5	N3	H9	118.301
B6	N1	H7	118.301	B6	N2	H8	118.301

All results from a given calculation for B₃N₃H₆ (borazine)

using model chemistry: mPW1PW91/STO-3G

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	-0.437
2	N	-0.437
3	N	-0.437
4	B	0.296
5	B	0.296
6	B	0.296
7	H	0.203
8	H	0.203
9	H	0.203
10	H	-0.062
11	H	-0.062
12	H	-0.062

<r²>	131.209
(<r²>)^1/2	11.455

All results from a given calculation for B3N3H6 (borazine)

using model chemistry: mPW1PW91/STO-3G

States and conformations

All results from a given calculation for B₃N₃H₆ (borazine)