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	hartrees
Energy at 0K	-242.617451
Energy at 298.15K	-242.626864
Nuclear repulsion energy	198.019694

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3675	3521	0.00
2	A₁'	2640	2530	0.00
3	A₁'	950	911	0.00
4	A₁'	866	830	0.00
5	A₂'	1320	1265	0.00
6	A₂'	1263	1211	0.00
7	A₂'	1042	999	0.00
8	A₂"	931	892	170.74
9	A₂"	735	704	53.40
10	A₂"	406	389	20.18
11	E'	3677	3524	56.47
11	E'	3677	3524	56.47
12	E'	2630	2520	296.16
12	E'	2630	2520	296.15
13	E'	1502	1440	471.51
13	E'	1502	1440	471.52
14	E'	1400	1342	11.37
14	E'	1400	1342	11.37
15	E'	1086	1041	0.01
15	E'	1086	1041	0.01
16	E'	944	905	0.02
16	E'	944	905	0.02
17	E'	526	504	0.56
17	E'	526	504	0.56
18	E"	923	884	0.00
18	E"	923	884	0.00
19	E"	716	686	0.00
19	E"	716	686	0.00
20	E"	289	277	0.00
20	E"	289	277	0.00

Atom	x (Å)	y (Å)
N1	0.000	1.406
N2	1.218	-0.703
N3	-1.218	-0.703
B4	0.000	-1.448
B5	-1.254	0.724
B6	1.254	0.724
H7	0.000	2.416
H8	2.092	-1.208
H9	-2.092	-1.208
H10	0.000	-2.653
H11	-2.297	1.326
H12	2.297	1.326

	N1	N2	N3	B4	B5	B6	H7	H8	H9	H10	H11	H12
N1		2.4351	2.4351	2.8537	1.4273	1.4273	1.0101	3.3482	3.3482	4.0588	2.2989	2.2989
N2	2.4351		2.4351	1.4273	2.8537	1.4273	3.3482	1.0101	3.3482	2.2989	4.0588	2.2989
N3	2.4351	2.4351		1.4273	1.4273	2.8537	3.3482	3.3482	1.0101	2.2989	2.2989	4.0588
B4	2.8537	1.4273	1.4273		2.5076	2.5076	3.8638	2.1060	2.1060	1.2051	3.6020	3.6020
B5	1.4273	2.8537	1.4273	2.5076		2.5076	2.1060	3.8638	2.1060	3.6020	1.2051	3.6020
B6	1.4273	1.4273	2.8537	2.5076	2.5076		2.1060	2.1060	3.8638	3.6020	3.6020	1.2051
H7	1.0101	3.3482	3.3482	3.8638	2.1060	2.1060		4.1847	4.1847	5.0689	2.5428	2.5428
H8	3.3482	1.0101	3.3482	2.1060	3.8638	2.1060	4.1847		4.1847	2.5428	5.0689	2.5428
H9	3.3482	3.3482	1.0101	2.1060	2.1060	3.8638	4.1847	4.1847		2.5428	2.5428	5.0689
H10	4.0588	2.2989	2.2989	1.2051	3.6020	3.6020	5.0689	2.5428	2.5428		4.5950	4.5950
H11	2.2989	4.0588	2.2989	3.6020	1.2051	3.6020	2.5428	5.0689	2.5428	4.5950		4.5950
H12	2.2989	2.2989	4.0588	3.6020	3.6020	1.2051	2.5428	2.5428	5.0689	4.5950	4.5950

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	B5	N3	117.090	N1	B5	H11	121.455
N1	B6	N2	117.090	N1	B6	H12	121.455
N2	B4	N3	117.090	N2	B4	H10	121.455
N2	B6	H12	121.455	N3	B4	H10	121.455
N3	B5	H11	121.455	B4	N2	B6	122.910
B4	N2	H8	118.545	B4	N3	B5	122.910
B4	N3	H9	118.545	B5	N1	B6	122.910
B5	N1	H7	118.545	B5	N3	H9	118.545
B6	N1	H7	118.545	B6	N2	H8	118.545

All results from a given calculation for B₃N₃H₆ (borazine)

using model chemistry: mPW1PW91/cc-pVDZ

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	0.054
2	N	0.054
3	N	0.054
4	B	-0.116
5	B	-0.116
6	B	-0.116
7	H	0.095
8	H	0.095
9	H	0.095
10	H	-0.033
11	H	-0.033
12	H	-0.033

<r²>	133.235
(<r²>)^1/2	11.543

All results from a given calculation for B3N3H6 (borazine)

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

All results from a given calculation for B₃N₃H₆ (borazine)