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	hartrees
Energy at 0K	-242.608784
Energy at 298.15K	-242.618155
Nuclear repulsion energy	198.203071

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3696	3517	0.00
2	A₁'	2655	2527	0.00
3	A₁'	951	904	0.00
4	A₁'	868	826	0.00
5	A₂'	1320	1256	0.00
6	A₂'	1264	1203	0.00
7	A₂'	1050	999	0.00
8	A₂"	938	892	246.00
9	A₂"	735	699	62.74
10	A₂"	401	381	26.72
11	E'	3698	3519	52.06
11	E'	3698	3519	52.06
12	E'	2645	2517	288.77
12	E'	2645	2517	288.77
13	E'	1509	1435	513.04
13	E'	1509	1435	513.04
14	E'	1407	1338	4.90
14	E'	1407	1338	4.90
15	E'	1084	1032	0.52
15	E'	1084	1032	0.52
16	E'	951	905	0.01
16	E'	951	905	0.01
17	E'	522	496	0.51
17	E'	522	496	0.51
18	E"	927	882	0.00
18	E"	927	882	0.00
19	E"	713	679	0.00
19	E"	713	679	0.00
20	E"	286	272	0.00
20	E"	286	272	0.00

Atom	x (Å)	y (Å)
N1	0.000	1.407
N2	1.218	-0.703
N3	-1.218	-0.703
B4	0.000	-1.446
B5	-1.253	0.723
B6	1.253	0.723
H7	0.000	2.413
H8	2.090	-1.207
H9	-2.090	-1.207
H10	0.000	-2.643
H11	-2.289	1.321
H12	2.289	1.321

	N1	N2	N3	B4	B5	B6	H7	H8	H9	H10	H11	H12
N1		2.4364	2.4364	2.8530	1.4269	1.4269	1.0067	3.3464	3.3464	4.0496	2.2905	2.2905
N2	2.4364		2.4364	1.4269	2.8530	1.4269	3.3464	1.0067	3.3464	2.2905	4.0496	2.2905
N3	2.4364	2.4364		1.4269	1.4269	2.8530	3.3464	3.3464	1.0067	2.2905	2.2905	4.0496
B4	2.8530	1.4269	1.4269		2.5050	2.5050	3.8597	2.1038	2.1038	1.1967	3.5916	3.5916
B5	1.4269	2.8530	1.4269	2.5050		2.5050	2.1038	3.8597	2.1038	3.5916	1.1967	3.5916
B6	1.4269	1.4269	2.8530	2.5050	2.5050		2.1038	2.1038	3.8597	3.5916	3.5916	1.1967
H7	1.0067	3.3464	3.3464	3.8597	2.1038	2.1038		4.1802	4.1802	5.0564	2.5360	2.5360
H8	3.3464	1.0067	3.3464	2.1038	3.8597	2.1038	4.1802		4.1802	2.5360	5.0564	2.5360
H9	3.3464	3.3464	1.0067	2.1038	2.1038	3.8597	4.1802	4.1802		2.5360	2.5360	5.0564
H10	4.0496	2.2905	2.2905	1.1967	3.5916	3.5916	5.0564	2.5360	2.5360		4.5777	4.5777
H11	2.2905	4.0496	2.2905	3.5916	1.1967	3.5916	2.5360	5.0564	2.5360	4.5777		4.5777
H12	2.2905	2.2905	4.0496	3.5916	3.5916	1.1967	2.5360	2.5360	5.0564	4.5777	4.5777

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	B5	N3	117.246	N1	B5	H11	121.377
N1	B6	N2	117.246	N1	B6	H12	121.377
N2	B4	N3	117.246	N2	B4	H10	121.377
N2	B6	H12	121.377	N3	B4	H10	121.377
N3	B5	H11	121.377	B4	N2	B6	122.754
B4	N2	H8	118.623	B4	N3	B5	122.754
B4	N3	H9	118.623	B5	N1	B6	122.754
B5	N1	H7	118.623	B5	N3	H9	118.623
B6	N1	H7	118.623	B6	N2	H8	118.623

All results from a given calculation for B₃N₃H₆ (borazine)

using model chemistry: mPW1PW91/6-31G**

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	-0.524
2	N	-0.524
3	N	-0.524
4	B	0.315
5	B	0.315
6	B	0.315
7	H	0.277
8	H	0.277
9	H	0.277
10	H	-0.068
11	H	-0.068
12	H	-0.068

<r²>	132.703
(<r²>)^1/2	11.520

All results from a given calculation for B3N3H6 (borazine)

using model chemistry: mPW1PW91/6-31G**

States and conformations

All results from a given calculation for B₃N₃H₆ (borazine)