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	hartrees
Energy at 0K	-242.677619
Energy at 298.15K	-242.686927
HF Energy	-242.677619
Nuclear repulsion energy	197.339278

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3596	3450	0.00
2	A₁'	2675	2566	0.00
3	A₁'	939	900	0.00
4	A₁'	858	823	0.00
5	A₂'	1316	1263	0.00
6	A₂'	1241	1190	0.00
7	A₂'	1045	1002	0.00
8	A₂"	929	891	248.24
9	A₂"	736	706	53.75
10	A₂"	398	382	25.34
11	E'	3598	3452	30.45
11	E'	3598	3452	30.45
12	E'	2665	2557	305.27
12	E'	2665	2557	305.34
13	E'	1491	1430	478.68
13	E'	1491	1430	478.67
14	E'	1400	1343	18.46
14	E'	1400	1343	18.48
15	E'	1078	1034	0.17
15	E'	1078	1034	0.17
16	E'	940	902	0.02
16	E'	940	902	0.02
17	E'	513	492	0.65
17	E'	513	492	0.65
18	E"	920	883	0.00
18	E"	920	883	0.00
19	E"	715	686	0.00
19	E"	715	686	0.00
20	E"	285	273	0.00
20	E"	285	273	0.00

Atom	x (Å)	y (Å)
N1	0.000	1.403
N2	1.215	-0.702
N3	-1.215	-0.702
B4	0.000	-1.431
B5	-1.240	0.716
B6	1.240	0.716
H7	0.000	2.408
H8	2.085	-1.204
H9	-2.085	-1.204
H10	0.000	-2.554
H11	-2.212	1.277
H12	2.212	1.277

	N1	N2	N3	B4	B5	B6	H7	H8	H9	H10	H11	H12
N1		2.4307	2.4307	2.8347	1.4176	1.4176	1.0046	3.3387	3.3387	3.9575	2.2155	2.2155
N2	2.4307		2.4307	1.4176	2.8347	1.4176	3.3387	1.0046	3.3387	2.2155	3.9575	2.2155
N3	2.4307	2.4307		1.4176	1.4176	2.8347	3.3387	3.3387	1.0046	2.2155	2.2155	3.9575
B4	2.8347	1.4176	1.4176		2.4792	2.4792	3.8393	2.0977	2.0977	1.1228	3.4969	3.4969
B5	1.4176	2.8347	1.4176	2.4792		2.4792	2.0977	3.8393	2.0977	3.4969	1.1228	3.4969
B6	1.4176	1.4176	2.8347	2.4792	2.4792		2.0977	2.0977	3.8393	3.4969	3.4969	1.1228
H7	1.0046	3.3387	3.3387	3.8393	2.0977	2.0977		4.1707	4.1707	4.9621	2.4843	2.4843
H8	3.3387	1.0046	3.3387	2.0977	3.8393	2.0977	4.1707		4.1707	2.4843	4.9621	2.4843
H9	3.3387	3.3387	1.0046	2.0977	2.0977	3.8393	4.1707	4.1707		2.4843	2.4843	4.9621
H10	3.9575	2.2155	2.2155	1.1228	3.4969	3.4969	4.9621	2.4843	2.4843		4.4239	4.4239
H11	2.2155	3.9575	2.2155	3.4969	1.1228	3.4969	2.4843	4.9621	2.4843	4.4239		4.4239
H12	2.2155	2.2155	3.9575	3.4969	3.4969	1.1228	2.4843	2.4843	4.9621	4.4239	4.4239

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	B5	N3	118.041	N1	B5	H11	120.980
N1	B6	N2	118.041	N1	B6	H12	120.980
N2	B4	N3	118.041	N2	B4	H10	120.980
N2	B6	H12	120.980	N3	B4	H10	120.980
N3	B5	H11	120.980	B4	N2	B6	121.959
B4	N2	H8	119.020	B4	N3	B5	121.959
B4	N3	H9	119.020	B5	N1	B6	121.959
B5	N1	H7	119.020	B5	N3	H9	119.020
B6	N1	H7	119.020	B6	N2	H8	119.020

All results from a given calculation for B₃N₃H₆ (borazine)

using model chemistry: TPSSh/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	-0.587
2	N	-0.587
3	N	-0.587
4	B	0.300
5	B	0.300
6	B	0.300
7	H	0.332
8	H	0.332
9	H	0.332
10	H	-0.045
11	H	-0.045
12	H	-0.045

<r²>	133.744
(<r²>)^1/2	11.565

All results from a given calculation for B3N3H6 (borazine)

using model chemistry: TPSSh/6-31G*

States and conformations

All results from a given calculation for B₃N₃H₆ (borazine)