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	hartrees
Energy at 0K	-242.670166
Energy at 298.15K	-242.679509
Nuclear repulsion energy	197.622878

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3612	3468	0.00
2	A₁'	2658	2552	0.00
3	A₁'	945	907	0.00
4	A₁'	865	830	0.00
5	A₂'	1315	1263	0.00
6	A₂'	1245	1195	0.00
7	A₂'	1047	1006	0.00
8	A₂"	936	898	247.56
9	A₂"	734	704	60.55
10	A₂"	401	385	26.11
11	E'	3614	3470	35.03
11	E'	3614	3470	35.04
12	E'	2648	2543	291.49
12	E'	2648	2543	291.46
13	E'	1494	1435	492.69
13	E'	1494	1435	492.69
14	E'	1401	1346	12.96
14	E'	1401	1346	12.95
15	E'	1077	1034	0.21
15	E'	1077	1034	0.21
16	E'	943	905	0.01
16	E'	943	905	0.01
17	E'	524	504	0.66
17	E'	524	504	0.66
18	E"	926	889	0.00
18	E"	926	889	0.00
19	E"	710	682	0.00
19	E"	710	682	0.00
20	E"	289	278	0.00
20	E"	289	278	0.00

Atom	x (Å)	y (Å)
N1	0.000	1.410
N2	1.221	-0.705
N3	-1.221	-0.705
B4	0.000	-1.451
B5	-1.257	0.726
B6	1.257	0.726
H7	0.000	2.422
H8	2.097	-1.211
H9	-2.097	-1.211
H10	0.000	-2.648
H11	-2.294	1.324
H12	2.294	1.324

	N1	N2	N3	B4	B5	B6	H7	H8	H9	H10	H11	H12
N1		2.4425	2.4425	2.8616	1.4313	1.4313	1.0113	3.3567	3.3567	4.0586	2.2952	2.2952
N2	2.4425		2.4425	1.4313	2.8616	1.4313	3.3567	1.0113	3.3567	2.2952	4.0586	2.2952
N3	2.4425	2.4425		1.4313	1.4313	2.8616	3.3567	3.3567	1.0113	2.2952	2.2952	4.0586
B4	2.8616	1.4313	1.4313		2.5140	2.5140	3.8730	2.1109	2.1109	1.1970	3.6007	3.6007
B5	1.4313	2.8616	1.4313	2.5140		2.5140	2.1109	3.8730	2.1109	3.6007	1.1970	3.6007
B6	1.4313	1.4313	2.8616	2.5140	2.5140		2.1109	2.1109	3.8730	3.6007	3.6007	1.1970
H7	1.0113	3.3567	3.3567	3.8730	2.1109	2.1109		4.1942	4.1942	5.0699	2.5426	2.5426
H8	3.3567	1.0113	3.3567	2.1109	3.8730	2.1109	4.1942		4.1942	2.5426	5.0699	2.5426
H9	3.3567	3.3567	1.0113	2.1109	2.1109	3.8730	4.1942	4.1942		2.5426	2.5426	5.0699
H10	4.0586	2.2952	2.2952	1.1970	3.6007	3.6007	5.0699	2.5426	2.5426		4.5872	4.5872
H11	2.2952	4.0586	2.2952	3.6007	1.1970	3.6007	2.5426	5.0699	2.5426	4.5872		4.5872
H12	2.2952	2.2952	4.0586	3.6007	3.6007	1.1970	2.5426	2.5426	5.0699	4.5872	4.5872

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	B5	N3	117.141	N1	B5	H11	121.430
N1	B6	N2	117.141	N1	B6	H12	121.430
N2	B4	N3	117.141	N2	B4	H10	121.430
N2	B6	H12	121.430	N3	B4	H10	121.430
N3	B5	H11	121.430	B4	N2	B6	122.860
B4	N2	H8	118.570	B4	N3	B5	122.860
B4	N3	H9	118.570	B5	N1	B6	122.859
B5	N1	H7	118.570	B5	N3	H9	118.570
B6	N1	H7	118.570	B6	N2	H8	118.570

All results from a given calculation for B₃N₃H₆ (borazine)

using model chemistry: B3LYP/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	-0.546
2	N	-0.546
3	N	-0.546
4	B	0.278
5	B	0.278
6	B	0.278
7	H	0.318
8	H	0.318
9	H	0.318
10	H	-0.050
11	H	-0.050
12	H	-0.050

<r²>	133.491
(<r²>)^1/2	11.554

All results from a given calculation for B3N3H6 (borazine)

using model chemistry: B3LYP/6-31G*

States and conformations

All results from a given calculation for B₃N₃H₆ (borazine)