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	hartrees
Energy at 0K	-242.417935
Energy at 298.15K	-242.427186
Nuclear repulsion energy	197.158415

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3547	3523	0.00
2	A₁'	2568	2550	0.00
3	A₁'	922	916	0.00
4	A₁'	838	832	0.00
5	A₂'	1269	1260	0.00
6	A₂'	1221	1213	0.00
7	A₂'	1006	999	0.00
8	A₂"	891	885	156.57
9	A₂"	709	704	50.47
10	A₂"	398	395	18.79
11	E'	3549	3525	43.61
11	E'	3549	3525	43.62
12	E'	2559	2541	257.79
12	E'	2559	2541	257.74
13	E'	1440	1430	422.13
13	E'	1440	1430	422.10
14	E'	1353	1344	7.09
14	E'	1353	1344	7.07
15	E'	1051	1044	0.41
15	E'	1051	1044	0.41
16	E'	917	911	0.02
16	E'	917	911	0.02
17	E'	507	503	0.61
17	E'	507	503	0.61
18	E"	882	876	0.00
18	E"	882	876	0.00
19	E"	697	693	0.00
19	E"	697	693	0.00
20	E"	279	277	0.00
20	E"	279	277	0.00

Atom	x (Å)	y (Å)
N1	0.000	1.412
N2	1.222	-0.706
N3	-1.222	-0.706
B4	0.000	-1.457
B5	-1.261	0.728
B6	1.261	0.728
H7	0.000	2.426
H8	2.101	-1.213
H9	-2.101	-1.213
H10	0.000	-2.659
H11	-2.302	1.329
H12	2.302	1.329

	N1	N2	N3	B4	B5	B6	H7	H8	H9	H10	H11	H12
N1		2.4448	2.4448	2.8681	1.4346	1.4346	1.0142	3.3616	3.3616	4.0700	2.3038	2.3038
N2	2.4448		2.4448	1.4346	2.8681	1.4346	3.3616	1.0142	3.3616	2.3038	4.0700	2.3038
N3	2.4448	2.4448		1.4346	1.4346	2.8681	3.3616	3.3616	1.0142	2.3038	2.3038	4.0700
B4	2.8681	1.4346	1.4346		2.5229	2.5229	3.8823	2.1149	2.1149	1.2019	3.6141	3.6141
B5	1.4346	2.8681	1.4346	2.5229		2.5229	2.1149	3.8823	2.1149	3.6141	1.2019	3.6141
B6	1.4346	1.4346	2.8681	2.5229	2.5229		2.1149	2.1149	3.8823	3.6141	3.6141	1.2019
H7	1.0142	3.3616	3.3616	3.8823	2.1149	2.1149		4.2015	4.2015	5.0843	2.5501	2.5501
H8	3.3616	1.0142	3.3616	2.1149	3.8823	2.1149	4.2015		4.2015	2.5501	5.0843	2.5501
H9	3.3616	3.3616	1.0142	2.1149	2.1149	3.8823	4.2015	4.2015		2.5501	2.5501	5.0843
H10	4.0700	2.3038	2.3038	1.2019	3.6141	3.6141	5.0843	2.5501	2.5501		4.6047	4.6047
H11	2.3038	4.0700	2.3038	3.6141	1.2019	3.6141	2.5501	5.0843	2.5501	4.6047		4.6047
H12	2.3038	2.3038	4.0700	3.6141	3.6141	1.2019	2.5501	2.5501	5.0843	4.6047	4.6047

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	B5	N3	116.882	N1	B5	H11	121.559
N1	B6	N2	116.882	N1	B6	H12	121.559
N2	B4	N3	116.882	N2	B4	H10	121.559
N2	B6	H12	121.559	N3	B4	H10	121.559
N3	B5	H11	121.559	B4	N2	B6	123.118
B4	N2	H8	118.441	B4	N3	B5	123.118
B4	N3	H9	118.441	B5	N1	B6	123.118
B5	N1	H7	118.441	B5	N3	H9	118.441
B6	N1	H7	118.441	B6	N2	H8	118.441

All results from a given calculation for B₃N₃H₆ (borazine)

using model chemistry: PBEPBE/cc-pVTZ

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	-0.063
2	N	-0.063
3	N	-0.063
4	B	-0.053
5	B	-0.053
6	B	-0.053
7	H	0.143
8	H	0.143
9	H	0.143
10	H	-0.027
11	H	-0.027
12	H	-0.027

<r²>	134.695
(<r²>)^1/2	11.606

All results from a given calculation for B3N3H6 (borazine)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for B₃N₃H₆ (borazine)