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	hartrees
Energy at 0K	-242.663483
Energy at 298.15K	-242.672889
Nuclear repulsion energy	198.353164

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3678	3518	0.00
2	A₁'	2627	2513	0.00
3	A₁'	951	910	0.00
4	A₁'	868	830	0.00
5	A₂'	1325	1267	0.00
6	A₂'	1252	1198	0.00
7	A₂'	1043	998	0.00
8	A₂"	935	895	207.50
9	A₂"	732	701	56.96
10	A₂"	403	386	26.20
11	E'	3679	3520	53.23
11	E'	3679	3520	53.24
12	E'	2617	2503	291.44
12	E'	2617	2503	291.41
13	E'	1500	1435	507.01
13	E'	1500	1435	507.02
14	E'	1405	1344	16.50
14	E'	1405	1344	16.51
15	E'	1084	1037	0.00
15	E'	1084	1037	0.00
16	E'	945	904	0.07
16	E'	945	904	0.07
17	E'	524	502	0.38
17	E'	524	502	0.38
18	E"	924	884	0.00
18	E"	924	884	0.00
19	E"	716	685	0.00
19	E"	716	685	0.00
20	E"	286	274	0.00
20	E"	286	274	0.00

Atom	x (Å)	y (Å)
N1	0.000	1.405
N2	1.217	-0.703
N3	-1.217	-0.703
B4	0.000	-1.446
B5	-1.252	0.723
B6	1.252	0.723
H7	0.000	2.411
H8	2.088	-1.206
H9	-2.088	-1.206
H10	0.000	-2.641
H11	-2.287	1.320
H12	2.287	1.320

	N1	N2	N3	B4	B5	B6	H7	H8	H9	H10	H11	H12
N1		2.4342	2.4342	2.8510	1.4259	1.4259	1.0060	3.3435	3.3435	4.0460	2.2884	2.2884
N2	2.4342		2.4342	1.4259	2.8510	1.4259	3.3435	1.0060	3.3435	2.2884	4.0460	2.2884
N3	2.4342	2.4342		1.4259	1.4259	2.8510	3.3435	3.3435	1.0060	2.2884	2.2884	4.0460
B4	2.8510	1.4259	1.4259		2.5038	2.5038	3.8570	2.1021	2.1021	1.1950	3.5888	3.5888
B5	1.4259	2.8510	1.4259	2.5038		2.5038	2.1021	3.8570	2.1021	3.5888	1.1950	3.5888
B6	1.4259	1.4259	2.8510	2.5038	2.5038		2.1021	2.1021	3.8570	3.5888	3.5888	1.1950
H7	1.0060	3.3435	3.3435	3.8570	2.1021	2.1021		4.1767	4.1767	5.0520	2.5338	2.5338
H8	3.3435	1.0060	3.3435	2.1021	3.8570	2.1021	4.1767		4.1767	2.5338	5.0520	2.5338
H9	3.3435	3.3435	1.0060	2.1021	2.1021	3.8570	4.1767	4.1767		2.5338	2.5338	5.0520
H10	4.0460	2.2884	2.2884	1.1950	3.5888	3.5888	5.0520	2.5338	2.5338		4.5735	4.5735
H11	2.2884	4.0460	2.2884	3.5888	1.1950	3.5888	2.5338	5.0520	2.5338	4.5735		4.5736
H12	2.2884	2.2884	4.0460	3.5888	3.5888	1.1950	2.5338	2.5338	5.0520	4.5735	4.5736

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	B5	N3	117.203	N1	B5	H11	121.398
N1	B6	N2	117.203	N1	B6	H12	121.398
N2	B4	N3	117.203	N2	B4	H10	121.398
N2	B6	H12	121.398	N3	B4	H10	121.398
N3	B5	H11	121.398	B4	N2	B6	122.797
B4	N2	H8	118.602	B4	N3	B5	122.797
B4	N3	H9	118.602	B5	N1	B6	122.797
B5	N1	H7	118.602	B5	N3	H9	118.602
B6	N1	H7	118.602	B6	N2	H8	118.602

All results from a given calculation for B₃N₃H₆ (borazine)

using model chemistry: mPW1PW91/6-311G**

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	-0.365
2	N	-0.365
3	N	-0.365
4	B	0.200
5	B	0.200
6	B	0.200
7	H	0.216
8	H	0.216
9	H	0.216
10	H	-0.051
11	H	-0.051
12	H	-0.051

<r²>	132.956
(<r²>)^1/2	11.531

All results from a given calculation for B3N3H6 (borazine)

using model chemistry: mPW1PW91/6-311G**

States and conformations

All results from a given calculation for B₃N₃H₆ (borazine)