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	hartrees
Energy at 0K	-242.677687
Energy at 298.15K	-242.687098
HF Energy	-242.677687
Nuclear repulsion energy	198.294343

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3671	3510	0.00
2	A₁'	2611	2497	0.00
3	A₁'	954	912	0.00
4	A₁'	867	829	0.00
5	A₂'	1322	1263	0.00
6	A₂'	1261	1205	0.00
7	A₂'	1053	1006	0.00
8	A₂"	937	895	199.35
9	A₂"	728	696	58.25
10	A₂"	399	382	22.51
11	E'	3672	3511	51.82
11	E'	3672	3511	51.85
12	E'	2601	2487	296.19
12	E'	2601	2487	297.00
13	E'	1501	1435	538.24
13	E'	1501	1435	538.82
14	E'	1407	1345	9.46
14	E'	1407	1345	9.54
15	E'	1087	1039	0.04
15	E'	1087	1039	0.04
16	E'	949	908	0.02
16	E'	949	908	0.02
17	E'	526	503	0.36
17	E'	526	503	0.37
18	E"	923	882	0.00
18	E"	923	882	0.00
19	E"	718	687	0.00
19	E"	718	687	0.00
20	E"	283	271	0.00
20	E"	283	271	0.00

Atom	x (Å)	y (Å)
N1	0.000	1.401
N2	1.213	-0.700
N3	-1.213	-0.700
B4	0.000	-1.429
B5	-1.237	0.714
B6	1.237	0.714
H7	0.000	2.401
H8	2.079	-1.200
H9	-2.079	-1.200
H10	0.000	-2.553
H11	-2.211	1.277
H12	2.211	1.277

	N1	N2	N3	B4	B5	B6	H7	H8	H9	H10	H11	H12
N1		2.4263	2.4263	2.8296	1.4150	1.4150	1.0001	3.3301	3.3301	3.9542	2.2148	2.2148
N2	2.4263		2.4263	1.4150	2.8296	1.4150	3.3301	1.0001	3.3301	2.2148	3.9542	2.2148
N3	2.4263	2.4263		1.4150	1.4150	2.8296	3.3301	3.3301	1.0001	2.2148	2.2148	3.9542
B4	2.8296	1.4150	1.4150		2.4748	2.4748	3.8297	2.0918	2.0918	1.1246	3.4943	3.4943
B5	1.4150	2.8296	1.4150	2.4748		2.4748	2.0918	3.8297	2.0918	3.4943	1.1246	3.4943
B6	1.4150	1.4150	2.8296	2.4748	2.4748		2.0918	2.0918	3.8297	3.4943	3.4943	1.1246
H7	1.0001	3.3301	3.3301	3.8297	2.0918	2.0918		4.1585	4.1585	4.9543	2.4807	2.4807
H8	3.3301	1.0001	3.3301	2.0918	3.8297	2.0918	4.1585		4.1585	2.4807	4.9543	2.4807
H9	3.3301	3.3301	1.0001	2.0918	2.0918	3.8297	4.1585	4.1585		2.4807	2.4807	4.9543
H10	3.9542	2.2148	2.2148	1.1246	3.4943	3.4943	4.9543	2.4807	2.4807		4.4227	4.4227
H11	2.2148	3.9542	2.2148	3.4943	1.1246	3.4943	2.4807	4.9543	2.4807	4.4227		4.4227
H12	2.2148	2.2148	3.9542	3.4943	3.4943	1.1246	2.4807	2.4807	4.9543	4.4227	4.4227

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	B5	N3	118.035	N1	B5	H11	120.982
N1	B6	N2	118.035	N1	B6	H12	120.982
N2	B4	N3	118.035	N2	B4	H10	120.982
N2	B6	H12	120.983	N3	B4	H10	120.982
N3	B5	H11	120.983	B4	N2	B6	121.965
B4	N2	H8	119.018	B4	N3	B5	121.965
B4	N3	H9	119.018	B5	N1	B6	121.965
B5	N1	H7	119.018	B5	N3	H9	119.018
B6	N1	H7	119.018	B6	N2	H8	119.018

All results from a given calculation for B₃N₃H₆ (borazine)

using model chemistry: wB97X-D/cc-pVTZ

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	-0.124
2	N	-0.124
3	N	-0.124
4	B	-0.066
5	B	-0.066
6	B	-0.066
7	H	0.157
8	H	0.157
9	H	0.157
10	H	0.033
11	H	0.033
12	H	0.033

<r²>	133.183
(<r²>)^1/2	11.540

All results from a given calculation for B3N3H6 (borazine)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for B₃N₃H₆ (borazine)