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	hartrees
Energy at 0K	-241.246572
Energy at 298.15K	-241.256190
HF Energy	-241.246572
Nuclear repulsion energy	198.747055

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3860	3491	58.45
2	A'	3860	3491	58.45
3	A'	3858	3490	0.00
4	A'	2691	2435	0.00
5	A'	2679	2424	372.33
6	A'	2679	2424	372.33
7	A'	1577	1426	623.64
8	A'	1577	1426	623.64
9	A'	1486	1344	119.42
10	A'	1486	1344	119.43
11	A'	1426	1290	0.00
12	A'	1292	1168	0.00
13	A'	1143	1034	5.07
14	A'	1143	1034	5.07
15	A'	1123	1016	0.00
16	A'	1001	906	0.00
17	A'	987	893	0.09
18	A'	987	893	0.09
19	A'	909	822	0.00
20	A'	556	503	0.18
21	A'	556	503	0.18
22	A"	1015	918	269.09
23	A"	999	904	0.00
24	A"	999	904	0.00
25	A"	762	690	78.47
26	A"	743	672	0.00
27	A"	743	672	0.00
28	A"	409	370	30.63
29	A"	295	267	0.00
30	A"	295	267	0.00

Atom	x (Å)	y (Å)
N1	1.406	0.000
N2	-0.703	-1.218
N3	-0.703	1.218
B4	-1.442	0.000
B5	0.721	1.249
B6	0.721	-1.249
H7	2.398	0.000
H8	-1.199	-2.077
H9	-1.199	2.077
H10	-2.634	0.000
H11	1.317	2.281
H12	1.317	-2.281

	N1	N2	N3	B4	B5	B6	H7	H8	H9	H10	H11	H12
N1		2.4360	2.4360	2.8487	1.4247	1.4247	0.9916	3.3319	3.3319	4.0404	2.2828	2.2828
N2	2.4360		2.4360	1.4247	2.8487	1.4247	3.3319	0.9916	3.3319	2.2828	4.0404	2.2828
N3	2.4360	2.4360		1.4247	1.4247	2.8487	3.3319	3.3319	0.9916	2.2828	2.2828	4.0404
B4	2.8487	1.4247	1.4247		2.4981	2.4981	3.8404	2.0910	2.0910	1.1917	3.5801	3.5801
B5	1.4247	2.8487	1.4247	2.4981		2.4981	2.0910	3.8404	2.0910	3.5801	1.1917	3.5801
B6	1.4247	1.4247	2.8487	2.4981	2.4981		2.0910	2.0910	3.8404	3.5801	3.5801	1.1917
H7	0.9916	3.3319	3.3319	3.8404	2.0910	2.0910		4.1535	4.1535	5.0320	2.5243	2.5243
H8	3.3319	0.9916	3.3319	2.0910	3.8404	2.0910	4.1535		4.1535	2.5243	5.0320	2.5243
H9	3.3319	3.3319	0.9916	2.0910	2.0910	3.8404	4.1535	4.1535		2.5243	2.5243	5.0320
H10	4.0404	2.2828	2.2828	1.1917	3.5801	3.5801	5.0320	2.5243	2.5243		4.5622	4.5622
H11	2.2828	4.0404	2.2828	3.5801	1.1917	3.5801	2.5243	5.0320	2.5243	4.5622		4.5622
H12	2.2828	2.2828	4.0404	3.5801	3.5801	1.1917	2.5243	2.5243	5.0320	4.5622	4.5622

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	B5	N3	117.500	N1	B5	H11	121.250
N1	B6	N2	117.500	N1	B6	H12	121.250
N2	B4	N3	117.500	N2	B4	H10	121.250
N2	B6	H12	121.250	N3	B4	H10	121.250
N3	B5	H11	121.250	B4	N2	B6	122.500
B4	N2	H8	118.750	B4	N3	B5	122.500
B4	N3	H9	118.750	B5	N1	B6	122.500
B5	N1	H7	118.750	B5	N3	H9	118.750
B6	N1	H7	118.750	B6	N2	H8	118.750

All results from a given calculation for B₃N₃H₆ (borazine)

using model chemistry: HF/daug-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	-0.120
2	N	-0.120
3	N	-0.120
4	B	-0.448
5	B	-0.448
6	B	-0.448
7	H	0.864
8	H	0.864
9	H	0.864
10	H	-0.296
11	H	-0.296
12	H	-0.296

<r²>	133.029
(<r²>)^1/2	11.534

All results from a given calculation for B3N3H6 (borazine)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for B₃N₃H₆ (borazine)