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	hartrees
Energy at 0K	-83.227451
Energy at 298.15K	-83.234301
HF Energy	-83.227451
Nuclear repulsion energy	40.728327

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3510	3352	4.13	102.11	0.00	0.00
2	A₁	2445	2335	66.07	198.98	0.03	0.06
3	A₁	1337	1277	127.23	2.26	0.26	0.41
4	A₁	1199	1145	119.85	0.06	0.75	0.86
5	A₁	673	642	12.05	5.11	0.30	0.46
6	A₂	264	252	0.00	0.00	0.75	0.86
7	E	3620	3458	38.66	34.45	0.75	0.86
7	E	3620	3458	38.73	34.48	0.75	0.86
8	E	2504	2391	259.99	59.64	0.75	0.86
8	E	2503	2391	260.60	59.70	0.75	0.86
9	E	1674	1599	27.82	3.72	0.75	0.86
9	E	1674	1599	27.91	3.71	0.75	0.86
10	E	1196	1143	2.82	7.43	0.75	0.86
10	E	1196	1143	2.86	7.46	0.75	0.86
11	E	1076	1028	31.80	3.36	0.75	0.86
11	E	1076	1028	31.89	3.34	0.75	0.86
12	E	659	630	1.63	0.19	0.75	0.86
12	E	659	630	1.61	0.20	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.921
N2	0.000	0.000	0.724
H3	0.000	-1.169	-1.238
H4	-1.012	0.584	-1.238
H5	1.012	0.584	-1.238
H6	0.000	0.947	1.084
H7	-0.820	-0.473	1.084
H8	0.820	-0.473	1.084

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6453	1.2112	1.2112	1.2112	2.2173	2.2173	2.2173
N2	1.6453		2.2841	2.2841	2.2841	1.0127	1.0127	1.0127
H3	1.2112	2.2841		2.0247	2.0247	3.1413	2.5589	2.5589
H4	1.2112	2.2841	2.0247		2.0247	2.5589	2.5589	3.1413
H5	1.2112	2.2841	2.0247	2.0247		2.5589	3.1413	2.5589
H6	2.2173	1.0127	3.1413	2.5589	2.5589		1.6395	1.6395
H7	2.2173	1.0127	2.5589	2.5589	3.1413	1.6395		1.6395
H8	2.2173	1.0127	2.5589	3.1413	2.5589	1.6395	1.6395

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	110.813	B1	N2	H7	110.813
B1	N2	H8	110.813	N2	B1	H3	105.173
N2	B1	H4	105.173	N2	B1	H5	105.173
H3	B1	H4	113.406	H3	B1	H5	113.406
H4	B1	H5	113.406	H6	N2	H7	108.097
H6	N2	H8	108.097	H7	N2	H8	108.097

All results from a given calculation for BH₃NH₃ (borane ammonia)

using model chemistry: wB97X-D/Def2TZVPP

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	B	-0.396
2	N	0.005
3	H	-0.015
4	H	-0.015
5	H	-0.015
6	H	0.145
7	H	0.145
8	H	0.145

All results from a given calculation for BH3NH3 (borane ammonia)

using model chemistry: wB97X-D/Def2TZVPP

States and conformations

All results from a given calculation for BH₃NH₃ (borane ammonia)