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	hartrees
Energy at 0K	-369.198664
Energy at 298.15K	-369.205121
HF Energy	-368.880109
Nuclear repulsion energy	58.380805

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2499	2499	30.84
2	A₁	2459	2459	51.27
3	A₁	1110	1110	53.45
4	A₁	1018	1018	198.57
5	A₁	505	505	0.02
6	A₂	214	214	0.00
7	E	2541	2541	154.49
7	E	2541	2541	154.49
8	E	2512	2512	0.21
8	E	2512	2512	0.21
9	E	1170	1170	9.30
9	E	1170	1170	9.30
10	E	1138	1138	3.16
10	E	1138	1138	3.16
11	E	838	838	2.16
11	E	838	838	2.16
12	E	375	375	0.93
12	E	375	375	0.93

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.413
P2	0.000	0.000	0.565
H3	0.000	-1.185	-1.693
H4	-1.026	0.593	-1.693
H5	1.026	0.593	-1.693
H6	0.000	1.254	1.224
H7	-1.086	-0.627	1.224
H8	1.086	-0.627	1.224

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9773	1.2181	1.2181	1.2181	2.9194	2.9194	2.9194
P2	1.9773		2.5503	2.5503	2.5503	1.4166	1.4166	1.4166
H3	1.2181	2.5503		2.0530	2.0530	3.8026	3.1625	3.1625
H4	1.2181	2.5503	2.0530		2.0530	3.1625	3.1625	3.8026
H5	1.2181	2.5503	2.0530	2.0530		3.1625	3.8026	3.1625
H6	2.9194	1.4166	3.8026	3.1625	3.1625		2.1718	2.1718
H7	2.9194	1.4166	3.1625	3.1625	3.8026	2.1718		2.1718
H8	2.9194	1.4166	3.1625	3.8026	3.1625	2.1718	2.1718

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	117.728	B1	P2	H7	117.728
B1	P2	H8	117.728	P2	B1	H3	103.330
P2	B1	H4	103.330	P2	B1	H5	103.330
H3	B1	H4	114.851	H3	B1	H5	114.851
H4	B1	H5	114.851	H6	P2	H7	100.094
H6	P2	H8	100.094	H7	P2	H8	100.094

All results from a given calculation for BH₃PH₃ (borane phosphine)

using model chemistry: CCSD=FULL/daug-cc-pVDZ

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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All results from a given calculation for BH3PH3 (borane phosphine)

using model chemistry: CCSD=FULL/daug-cc-pVDZ

States and conformations

All results from a given calculation for BH₃PH₃ (borane phosphine)