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	hartrees
Energy at 0K	-369.691886
Energy at 298.15K	-369.698439
HF Energy	-369.538534
Nuclear repulsion energy	59.427861

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2503	2503	30.94
2	A₁	2479	2479	40.37
3	A₁	1115	1115	16.65
4	A₁	1037	1037	201.09
5	A₁	537	537	2.47
6	A₂	243	243	0.00
7	E	2556	2556	128.37
7	E	2556	2556	128.58
8	E	2512	2512	2.87
8	E	2512	2512	2.90
9	E	1173	1173	7.24
9	E	1173	1173	7.24
10	E	1150	1150	3.06
10	E	1150	1150	3.06
11	E	849	849	4.46
11	E	849	849	4.46
12	E	389	389	0.42
12	E	389	389	0.42

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.379
P2	0.000	0.000	0.551
H3	0.000	-1.167	-1.663
H4	-1.011	0.584	-1.663
H5	1.011	0.584	-1.663
H6	0.000	1.238	1.206
H7	-1.072	-0.619	1.206
H8	1.072	-0.619	1.206

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9298	1.2016	1.2016	1.2016	2.8661	2.8661	2.8661
P2	1.9298		2.5029	2.5029	2.5029	1.4006	1.4006	1.4006
H3	1.2016	2.5029		2.0222	2.0222	3.7440	3.1116	3.1116
H4	1.2016	2.5029	2.0222		2.0222	3.1116	3.1116	3.7440
H5	1.2016	2.5029	2.0222	2.0222		3.1116	3.7440	3.1116
H6	2.8661	1.4006	3.7440	3.1116	3.1116		2.1440	2.1440
H7	2.8661	1.4006	3.1116	3.1116	3.7440	2.1440		2.1441
H8	2.8661	1.4006	3.1116	3.7440	3.1116	2.1440	2.1441

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	117.894	B1	P2	H7	117.894
B1	P2	H8	117.894	P2	B1	H3	103.676
P2	B1	H4	103.676	P2	B1	H5	103.676
H3	B1	H4	114.592	H3	B1	H5	114.592
H4	B1	H5	114.592	H6	P2	H7	99.886
H6	P2	H8	99.886	H7	P2	H8	99.886

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

using model chemistry: B2PLYP=FULL/6-311+G(3df,2p)

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: B2PLYP=FULL/6-311+G(3df,2p)

States and conformations

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