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	hartrees
Energy at 0K	-241.013909
Energy at 298.15K	-241.023294
Nuclear repulsion energy	194.937051

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3436	3276	0.00
2	A₁'	2622	2500	0.00
3	A₁'	923	880	0.00
4	A₁'	834	795	0.00
5	A₂'	1296	1236	0.00
6	A₂'	1222	1165	0.00
7	A₂'	998	952	0.00
8	A₂"	941	897	257.94
9	A₂"	721	687	62.16
10	A₂"	457	436	22.11
11	E'	3437	3277	34.49
11	E'	3437	3277	34.49
12	E'	2611	2490	238.74
12	E'	2611	2490	238.72
13	E'	1444	1377	383.46
13	E'	1444	1377	383.43
14	E'	1371	1308	13.45
14	E'	1371	1308	13.46
15	E'	1058	1009	1.39
15	E'	1058	1009	1.39
16	E'	913	871	0.43
16	E'	913	871	0.43
17	E'	508	484	0.74
17	E'	508	484	0.74
18	E"	908	866	0.00
18	E"	908	866	0.00
19	E"	750	715	0.00
19	E"	750	715	0.00
20	E"	298	284	0.00
20	E"	298	284	0.00

Atom	x (Å)	y (Å)
N1	0.000	1.427
N2	1.236	-0.714
N3	-1.236	-0.714
B4	0.000	-1.475
B5	-1.277	0.738
B6	1.277	0.738
H7	0.000	2.455
H8	2.126	-1.228
H9	-2.126	-1.228
H10	0.000	-2.680
H11	-2.321	1.340
H12	2.321	1.340

	N1	N2	N3	B4	B5	B6	H7	H8	H9	H10	H11	H12
N1		2.4724	2.4724	2.9026	1.4519	1.4519	1.0279	3.4016	3.4016	4.1070	2.3222	2.3222
N2	2.4724		2.4724	1.4519	2.9026	1.4519	3.4016	1.0279	3.4016	2.3222	4.1070	2.3222
N3	2.4724	2.4724		1.4519	1.4519	2.9026	3.4016	3.4016	1.0279	2.3222	2.3222	4.1070
B4	2.9026	1.4519	1.4519		2.5550	2.5550	3.9304	2.1407	2.1407	1.2044	3.6481	3.6481
B5	1.4519	2.9026	1.4519	2.5550		2.5550	2.1407	3.9304	2.1407	3.6481	1.2044	3.6481
B6	1.4519	1.4519	2.9026	2.5550	2.5550		2.1407	2.1407	3.9304	3.6481	3.6481	1.2044
H7	1.0279	3.4016	3.4016	3.9304	2.1407	2.1407		4.2528	4.2528	5.1349	2.5748	2.5748
H8	3.4016	1.0279	3.4016	2.1407	3.9304	2.1407	4.2528		4.2528	2.5748	5.1349	2.5748
H9	3.4016	3.4016	1.0279	2.1407	2.1407	3.9304	4.2528	4.2528		2.5748	2.5748	5.1349
H10	4.1070	2.3222	2.3222	1.2044	3.6481	3.6481	5.1349	2.5748	2.5748		4.6411	4.6411
H11	2.3222	4.1070	2.3222	3.6481	1.2044	3.6481	2.5748	5.1349	2.5748	4.6411		4.6411
H12	2.3222	2.3222	4.1070	3.6481	3.6481	1.2044	2.5748	2.5748	5.1349	4.6411	4.6411

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	B5	N3	116.742	N1	B5	H11	121.629
N1	B6	N2	116.742	N1	B6	H12	121.629
N2	B4	N3	116.742	N2	B4	H10	121.629
N2	B6	H12	121.629	N3	B4	H10	121.629
N3	B5	H11	121.629	B4	N2	B6	123.258
B4	N2	H8	118.371	B4	N3	B5	123.258
B4	N3	H9	118.371	B5	N1	B6	123.258
B5	N1	H7	118.371	B5	N3	H9	118.371
B6	N1	H7	118.371	B6	N2	H8	118.371

All results from a given calculation for B₃N₃H₆ (borazine)

using model chemistry: PBEPBE/3-21G*

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	-0.731
2	N	-0.731
3	N	-0.731
4	B	0.420
5	B	0.420
6	B	0.420
7	H	0.311
8	H	0.311
9	H	0.311
10	H	0.000
11	H	0.000
12	H	0.000

<r²>	136.762
(<r²>)^1/2	11.695

All results from a given calculation for B3N3H6 (borazine)

using model chemistry: PBEPBE/3-21G*

States and conformations

All results from a given calculation for B₃N₃H₆ (borazine)