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	hartrees
Energy at 0K	-242.539308
Energy at 298.15K	-242.548917
Nuclear repulsion energy	197.537627

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3671	3475	0.00
2	A₁'	2677	2534	0.00
3	A₁'	966	914	0.00
4	A₁'	872	825	0.00
5	A₂'	1359	1287	0.00
6	A₂'	1275	1207	0.00
7	A₂'	1064	1007	0.00
8	A₂"	1004	950	386.63
9	A₂"	748	708	62.83
10	A₂"	467	442	28.00
11	E'	3672	3476	36.10
11	E'	3672	3476	36.10
12	E'	2664	2522	306.10
12	E'	2664	2522	306.10
13	E'	1504	1424	495.41
13	E'	1504	1424	495.41
14	E'	1430	1353	30.59
14	E'	1430	1353	30.59
15	E'	1102	1043	0.18
15	E'	1102	1043	0.18
16	E'	949	899	0.06
16	E'	949	899	0.06
17	E'	534	506	0.21
17	E'	534	506	0.21
18	E"	957	906	0.00
18	E"	957	906	0.00
19	E"	790	747	0.00
19	E"	790	747	0.00
20	E"	307	291	0.00
20	E"	307	291	0.00

Atom	x (Å)	y (Å)
N1	0.000	1.412
N2	1.223	-0.706
N3	-1.223	-0.706
B4	0.000	-1.452
B5	-1.258	0.726
B6	1.258	0.726
H7	0.000	2.421
H8	2.096	-1.210
H9	-2.096	-1.210
H10	0.000	-2.646
H11	-2.292	1.323
H12	2.292	1.323

	N1	N2	N3	B4	B5	B6	H7	H8	H9	H10	H11	H12
N1		2.4459	2.4459	2.8644	1.4326	1.4326	1.0086	3.3575	3.3575	4.0583	2.2933	2.2933
N2	2.4459		2.4459	1.4326	2.8644	1.4326	3.3575	1.0086	3.3575	2.2933	4.0583	2.2933
N3	2.4459	2.4459		1.4326	1.4326	2.8644	3.3575	3.3575	1.0086	2.2933	2.2933	4.0583
B4	2.8644	1.4326	1.4326		2.5153	2.5153	3.8730	2.1103	2.1103	1.1939	3.5991	3.5991
B5	1.4326	2.8644	1.4326	2.5153		2.5153	2.1103	3.8730	2.1103	3.5991	1.1939	3.5991
B6	1.4326	1.4326	2.8644	2.5153	2.5153		2.1103	2.1103	3.8730	3.5991	3.5991	1.1939
H7	1.0086	3.3575	3.3575	3.8730	2.1103	2.1103		4.1929	4.1929	5.0669	2.5410	2.5410
H8	3.3575	1.0086	3.3575	2.1103	3.8730	2.1103	4.1929		4.1929	2.5410	5.0669	2.5410
H9	3.3575	3.3575	1.0086	2.1103	2.1103	3.8730	4.1929	4.1929		2.5410	2.5410	5.0669
H10	4.0583	2.2933	2.2933	1.1939	3.5991	3.5991	5.0669	2.5410	2.5410		4.5832	4.5832
H11	2.2933	4.0583	2.2933	3.5991	1.1939	3.5991	2.5410	5.0669	2.5410	4.5832		4.5832
H12	2.2933	2.2933	4.0583	3.5991	3.5991	1.1939	2.5410	2.5410	5.0669	4.5832	4.5832

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	B5	N3	117.224	N1	B5	H11	121.388
N1	B6	N2	117.224	N1	B6	H12	121.388
N2	B4	N3	117.224	N2	B4	H10	121.388
N2	B6	H12	121.388	N3	B4	H10	121.388
N3	B5	H11	121.388	B4	N2	B6	122.776
B4	N2	H8	118.612	B4	N3	B5	122.776
B4	N3	H9	118.612	B5	N1	B6	122.776
B5	N1	H7	118.612	B5	N3	H9	118.612
B6	N1	H7	118.612	B6	N2	H8	118.612

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	-0.809
2	N	-0.809
3	N	-0.809
4	B	0.516
5	B	0.516
6	B	0.516
7	H	0.333
8	H	0.333
9	H	0.333
10	H	-0.039
11	H	-0.039
12	H	-0.039

<r²>	133.569
(<r²>)^1/2	11.557

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)