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	hartrees
Energy at 0K	-242.762269
Energy at 298.15K	-242.771675
HF Energy	-242.762269
Nuclear repulsion energy	197.717558

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3622	3497	0.00
2	A₁'	2631	2540	0.00
3	A₁'	944	912	0.00
4	A₁'	862	832	0.00
5	A₂'	1324	1278	0.00
6	A₂'	1230	1187	0.00
7	A₂'	1048	1011	0.00
8	A₂"	934	901	217.34
9	A₂"	725	700	62.90
10	A₂"	411	397	26.43
11	E'	3624	3499	47.92
11	E'	3624	3499	47.92
12	E'	2622	2531	291.78
12	E'	2622	2531	291.78
13	E'	1481	1430	502.39
13	E'	1481	1430	502.38
14	E'	1395	1347	39.34
14	E'	1395	1347	39.35
15	E'	1081	1044	0.02
15	E'	1081	1044	0.02
16	E'	938	906	0.00
16	E'	938	906	0.00
17	E'	527	508	0.38
17	E'	527	508	0.38
18	E"	921	889	0.00
18	E"	921	889	0.00
19	E"	716	691	0.00
19	E"	716	691	0.00
20	E"	288	278	0.00
20	E"	288	278	0.00

Atom	x (Å)	y (Å)
N1	0.000	1.410
N2	1.221	-0.705
N3	-1.221	-0.705
B4	0.000	-1.452
B5	-1.258	0.726
B6	1.258	0.726
H7	0.000	2.417
H8	2.094	-1.209
H9	-2.094	-1.209
H10	0.000	-2.645
H11	-2.291	1.323
H12	2.291	1.323

	N1	N2	N3	B4	B5	B6	H7	H8	H9	H10	H11	H12
N1		2.4414	2.4414	2.8620	1.4315	1.4315	1.0079	3.3523	3.3523	4.0546	2.2924	2.2924
N2	2.4414		2.4414	1.4315	2.8620	1.4315	3.3523	1.0079	3.3523	2.2924	4.0546	2.2923
N3	2.4414	2.4414		1.4315	1.4315	2.8620	3.3523	3.3523	1.0079	2.2924	2.2923	4.0546
B4	2.8620	1.4315	1.4315		2.5157	2.5157	3.8698	2.1077	2.1077	1.1927	3.5983	3.5983
B5	1.4315	2.8620	1.4315	2.5157		2.5157	2.1077	3.8698	2.1077	3.5983	1.1927	3.5983
B6	1.4315	1.4315	2.8620	2.5157	2.5157		2.1077	2.1077	3.8698	3.5983	3.5983	1.1927
H7	1.0079	3.3523	3.3523	3.8698	2.1077	2.1077		4.1871	4.1871	5.0625	2.5389	2.5389
H8	3.3523	1.0079	3.3523	2.1077	3.8698	2.1077	4.1871		4.1871	2.5389	5.0625	2.5389
H9	3.3523	3.3523	1.0079	2.1077	2.1077	3.8698	4.1871	4.1871		2.5389	2.5389	5.0625
H10	4.0546	2.2924	2.2924	1.1927	3.5983	3.5983	5.0625	2.5389	2.5389		4.5814	4.5814
H11	2.2924	4.0546	2.2923	3.5983	1.1927	3.5983	2.5389	5.0625	2.5389	4.5814		4.5814
H12	2.2924	2.2923	4.0546	3.5983	3.5983	1.1927	2.5389	2.5389	5.0625	4.5814	4.5814

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	B5	N3	117.028	N1	B5	H11	121.486
N1	B6	N2	117.028	N1	B6	H12	121.486
N2	B4	N3	117.028	N2	B4	H10	121.486
N2	B6	H12	121.486	N3	B4	H10	121.486
N3	B5	H11	121.486	B4	N2	B6	122.972
B4	N2	H8	118.514	B4	N3	B5	122.972
B4	N3	H9	118.514	B5	N1	B6	122.972
B5	N1	H7	118.514	B5	N3	H9	118.514
B6	N1	H7	118.514	B6	N2	H8	118.514

All results from a given calculation for B₃N₃H₆ (borazine)

using model chemistry: B3LYP/TZVP

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	-0.503
2	N	-0.503
3	N	-0.503
4	B	0.367
5	B	0.367
6	B	0.367
7	H	0.227
8	H	0.227
9	H	0.227
10	H	-0.091
11	H	-0.091
12	H	-0.091

<r²>	134.101
(<r²>)^1/2	11.580

All results from a given calculation for B3N3H6 (borazine)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for B₃N₃H₆ (borazine)