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	hartrees
Energy at 0K	-41.884734
Energy at 298.15K	-41.894271
Nuclear repulsion energy	98.657776

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3626	3511	0.00
2	A₁'	2627	2544	0.00
3	A₁'	946	916	0.00
4	A₁'	856	829	0.00
5	A₂'	1331	1289	0.00
6	A₂'	1252	1213	0.00
7	A₂'	1056	1023	0.00
8	A₂"	985	953	282.10
9	A₂"	738	714	90.13
10	A₂"	461	447	39.92
11	E'	3628	3514	19.51
11	E'	3628	3514	19.53
12	E'	2613	2531	326.75
12	E'	2613	2531	326.75
13	E'	1474	1427	542.42
13	E'	1474	1427	542.47
14	E'	1393	1349	47.66
14	E'	1393	1349	47.65
15	E'	1090	1055	0.00
15	E'	1090	1055	0.00
16	E'	935	906	0.23
16	E'	935	906	0.23
17	E'	530	513	0.38
17	E'	530	513	0.37
18	E"	947	917	0.00
18	E"	947	917	0.00
19	E"	775	750	0.00
19	E"	775	750	0.00
20	E"	307	297	0.00
20	E"	307	297	0.00

Atom	x (Å)	y (Å)
N1	0.000	1.426
N2	1.235	-0.713
N3	-1.235	-0.713
B4	0.000	-1.467
B5	-1.271	0.734
B6	1.271	0.734
H7	0.000	2.445
H8	2.117	-1.222
H9	-2.117	-1.222
H10	0.000	-2.668
H11	-2.311	1.334
H12	2.311	1.334

	N1	N2	N3	B4	B5	B6	H7	H8	H9	H10	H11	H12
N1		2.4698	2.4698	2.8930	1.4469	1.4469	1.0188	3.3907	3.3907	4.0940	2.3124	2.3124
N2	2.4698		2.4698	1.4469	2.8930	1.4469	3.3907	1.0188	3.3907	2.3124	4.0940	2.3124
N3	2.4698	2.4698		1.4469	1.4469	2.8930	3.3907	3.3907	1.0188	2.3124	2.3124	4.0940
B4	2.8930	1.4469	1.4469		2.5410	2.5410	3.9119	2.1314	2.1314	1.2010	3.6311	3.6311
B5	1.4469	2.8930	1.4469	2.5410		2.5410	2.1314	3.9119	2.1314	3.6311	1.2010	3.6311
B6	1.4469	1.4469	2.8930	2.5410	2.5410		2.1314	2.1314	3.9119	3.6311	3.6311	1.2010
H7	1.0188	3.3907	3.3907	3.9119	2.1314	2.1314		4.2345	4.2345	5.1129	2.5637	2.5637
H8	3.3907	1.0188	3.3907	2.1314	3.9119	2.1314	4.2345		4.2345	2.5637	5.1129	2.5637
H9	3.3907	3.3907	1.0188	2.1314	2.1314	3.9119	4.2345	4.2345		2.5637	2.5637	5.1129
H10	4.0940	2.3124	2.3124	1.2010	3.6311	3.6311	5.1129	2.5637	2.5637		4.6212	4.6212
H11	2.3124	4.0940	2.3124	3.6311	1.2010	3.6311	2.5637	5.1129	2.5637	4.6212		4.6212
H12	2.3124	2.3124	4.0940	3.6311	3.6311	1.2010	2.5637	2.5637	5.1129	4.6212	4.6212

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	B5	N3	117.182	N1	B5	H11	121.409
N1	B6	N2	117.182	N1	B6	H12	121.409
N2	B4	N3	117.182	N2	B4	H10	121.409
N2	B6	H12	121.409	N3	B4	H10	121.409
N3	B5	H11	121.409	B4	N2	B6	122.818
B4	N2	H8	118.591	B4	N3	B5	122.818
B4	N3	H9	118.591	B5	N1	B6	122.818
B5	N1	H7	118.591	B5	N3	H9	118.591
B6	N1	H7	118.591	B6	N2	H8	118.591

All results from a given calculation for B₃N₃H₆ (borazine)

using model chemistry: B3LYP/CEP-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	-0.197
2	N	-0.197
3	N	-0.197
4	B	-0.234
5	B	-0.234
6	B	-0.234
7	H	0.292
8	H	0.292
9	H	0.292
10	H	0.138
11	H	0.138
12	H	0.138

<r²>	110.890
(<r²>)^1/2	10.530

All results from a given calculation for B3N3H6 (borazine)

using model chemistry: B3LYP/CEP-31G

States and conformations

All results from a given calculation for B₃N₃H₆ (borazine)