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	hartrees
Energy at 0K	-242.593085
Energy at 298.15K	-242.602333
HF Energy	-242.593085
Nuclear repulsion energy	197.171247

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3573	3526	0.00
2	A₁'	2573	2540	0.00
3	A₁'	921	909	0.00
4	A₁'	840	829	0.00
5	A₂'	1286	1269	0.00
6	A₂'	1204	1189	0.00
7	A₂'	1022	1009	0.00
8	A₂"	900	889	166.05
9	A₂"	712	702	53.55
10	A₂"	391	386	20.08
11	E'	3575	3528	37.03
11	E'	3575	3528	37.03
12	E'	2564	2530	294.33
12	E'	2564	2530	294.49
13	E'	1437	1418	458.29
13	E'	1437	1418	458.46
14	E'	1360	1342	33.87
14	E'	1360	1342	33.90
15	E'	1057	1044	0.03
15	E'	1057	1044	0.02
16	E'	917	905	0.00
16	E'	917	905	0.00
17	E'	513	507	0.52
17	E'	513	507	0.53
18	E"	891	880	0.00
18	E"	891	880	0.00
19	E"	697	688	0.00
19	E"	697	688	0.00
20	E"	275	272	0.00
20	E"	275	272	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	-1.458
B5	-1.262	0.729
B6	1.262	0.729
H7	0.000	2.422
H8	2.097	-1.211
H9	-2.097	-1.211
H10	0.000	-2.656
H11	-2.300	1.328
H12	2.300	1.328

	N1	N2	N3	B4	B5	B6	H7	H8	H9	H10	H11	H12
N1		2.4462	2.4462	2.8700	1.4355	1.4355	1.0096	3.3587	3.3587	4.0680	2.3015	2.3015
N2	2.4462		2.4462	1.4355	2.8700	1.4355	3.3587	1.0096	3.3587	2.3015	4.0680	2.3015
N3	2.4462	2.4462		1.4355	1.4355	2.8700	3.3587	3.3587	1.0096	2.3015	2.3015	4.0680
B4	2.8700	1.4355	1.4355		2.5248	2.5248	3.8796	2.1119	2.1119	1.1980	3.6123	3.6123
B5	1.4355	2.8700	1.4355	2.5248		2.5248	2.1119	3.8796	2.1119	3.6123	1.1980	3.6123
B6	1.4355	1.4355	2.8700	2.5248	2.5248		2.1119	2.1119	3.8796	3.6123	3.6123	1.1980
H7	1.0096	3.3587	3.3587	3.8796	2.1119	2.1119		4.1949	4.1949	5.0776	2.5469	2.5469
H8	3.3587	1.0096	3.3587	2.1119	3.8796	2.1119	4.1949		4.1949	2.5469	5.0776	2.5469
H9	3.3587	3.3587	1.0096	2.1119	2.1119	3.8796	4.1949	4.1949		2.5469	2.5469	5.0776
H10	4.0680	2.3015	2.3015	1.1980	3.6123	3.6123	5.0776	2.5469	2.5469		4.5998	4.5998
H11	2.3015	4.0680	2.3015	3.6123	1.1980	3.6123	2.5469	5.0776	2.5469	4.5998		4.5998
H12	2.3015	2.3015	4.0680	3.6123	3.6123	1.1980	2.5469	2.5469	5.0776	4.5998	4.5998

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	B5	N3	117.993	N1	B5	H11	121.003
N1	B6	N2	117.993	N1	B6	H12	121.003
N2	B4	N3	117.993	N2	B4	H10	121.003
N2	B6	H12	121.003	N3	B4	H10	121.003
N3	B5	H11	121.003	B4	N2	B6	122.007
B4	N2	H8	118.997	B4	N3	B5	122.007
B4	N3	H9	118.997	B5	N1	B6	122.007
B5	N1	H7	118.997	B5	N3	H9	118.997
B6	N1	H7	118.997	B6	N2	H8	118.997

All results from a given calculation for B₃N₃H₆ (borazine)

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.714
2	N	-0.714
3	N	-0.714
4	B	0.396
5	B	0.396
6	B	0.396
7	H	0.186
8	H	0.186
9	H	0.186
10	H	0.132
11	H	0.132
12	H	0.132

<r²>	134.829
(<r²>)^1/2	11.612

All results from a given calculation for B3N3H6 (borazine)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for B₃N₃H₆ (borazine)