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	hartrees
Energy at 0K	-239.973585
Energy at 298.15K	-239.983047
Nuclear repulsion energy	196.726551

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3449	3392	0.00
2	A₁'	2628	2585	0.00
3	A₁'	940	925	0.00
4	A₁'	847	833	0.00
5	A₂'	1287	1266	0.00
6	A₂'	1276	1255	0.00
7	A₂'	993	977	0.00
8	A₂"	951	936	258.13
9	A₂"	722	710	66.61
10	A₂"	469	462	21.48
11	E'	3450	3393	54.45
11	E'	3450	3393	54.45
12	E'	2618	2576	200.75
12	E'	2618	2576	200.76
13	E'	1473	1449	382.39
13	E'	1473	1449	382.42
14	E'	1380	1358	0.92
14	E'	1380	1358	0.91
15	E'	1062	1045	4.18
15	E'	1062	1045	4.18
16	E'	923	908	0.31
16	E'	923	908	0.31
17	E'	511	503	0.79
17	E'	511	503	0.79
18	E"	910	895	0.00
18	E"	910	895	0.00
19	E"	761	748	0.00
19	E"	761	748	0.00
20	E"	303	298	0.00
20	E"	303	298	0.00

Atom	x (Å)	y (Å)
N1	0.000	1.413
N2	1.224	-0.706
N3	-1.224	-0.706
B4	0.000	-1.458
B5	-1.263	0.729
B6	1.263	0.729
H7	0.000	2.441
H8	2.114	-1.221
H9	-2.114	-1.221
H10	0.000	-2.663
H11	-2.306	1.331
H12	2.306	1.331

	N1	N2	N3	B4	B5	B6	H7	H8	H9	H10	H11	H12
N1		2.4472	2.4472	2.8712	1.4361	1.4361	1.0281	3.3770	3.3770	4.0758	2.3076	2.3076
N2	2.4472		2.4472	1.4361	2.8712	1.4361	3.3770	1.0281	3.3770	2.3076	4.0758	2.3076
N3	2.4472	2.4472		1.4361	1.4361	2.8712	3.3770	3.3770	1.0281	2.3076	2.3076	4.0758
B4	2.8712	1.4361	1.4361		2.5257	2.5257	3.8992	2.1273	2.1273	1.2046	3.6195	3.6195
B5	1.4361	2.8712	1.4361	2.5257		2.5257	2.1273	3.8992	2.1273	3.6195	1.2046	3.6195
B6	1.4361	1.4361	2.8712	2.5257	2.5257		2.1273	2.1273	3.8992	3.6195	3.6195	1.2046
H7	1.0281	3.3770	3.3770	3.8992	2.1273	2.1273		4.2280	4.2280	5.1039	2.5592	2.5592
H8	3.3770	1.0281	3.3770	2.1273	3.8992	2.1273	4.2280		4.2280	2.5592	5.1039	2.5592
H9	3.3770	3.3770	1.0281	2.1273	2.1273	3.8992	4.2280	4.2280		2.5592	2.5592	5.1039
H10	4.0758	2.3076	2.3076	1.2046	3.6195	3.6195	5.1039	2.5592	2.5592		4.6122	4.6122
H11	2.3076	4.0758	2.3076	3.6195	1.2046	3.6195	2.5592	5.1039	2.5592	4.6122		4.6122
H12	2.3076	2.3076	4.0758	3.6195	3.6195	1.2046	2.5592	2.5592	5.1039	4.6122	4.6122

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	B5	N3	116.868	N1	B5	H11	121.566
N1	B6	N2	116.868	N1	B6	H12	121.566
N2	B4	N3	116.868	N2	B4	H10	121.566
N2	B6	H12	121.566	N3	B4	H10	121.566
N3	B5	H11	121.566	B4	N2	B6	123.132
B4	N2	H8	118.434	B4	N3	B5	123.132
B4	N3	H9	118.434	B5	N1	B6	123.132
B5	N1	H7	118.434	B5	N3	H9	118.434
B6	N1	H7	118.434	B6	N2	H8	118.434

All results from a given calculation for B₃N₃H₆ (borazine)

using model chemistry: LSDA/3-21G

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	-0.695
2	N	-0.695
3	N	-0.695
4	B	0.348
5	B	0.348
6	B	0.348
7	H	0.324
8	H	0.324
9	H	0.324
10	H	0.024
11	H	0.024
12	H	0.024

<r²>	134.544
(<r²>)^1/2	11.599

All results from a given calculation for B3N3H6 (borazine)

using model chemistry: LSDA/3-21G

States and conformations

All results from a given calculation for B₃N₃H₆ (borazine)