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	hartrees
Energy at 0K	-369.820079
Energy at 298.15K	-369.826597
HF Energy	-369.820079
Nuclear repulsion energy	59.362379

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2481	2481	34.26
2	A₁	2464	2464	34.36
3	A₁	1093	1093	11.81
4	A₁	1016	1016	179.05
5	A₁	553	553	4.51
6	A₂	240	240	0.00
7	E	2548	2548	116.28
7	E	2548	2548	116.32
8	E	2491	2491	4.37
8	E	2491	2491	4.37
9	E	1149	1149	6.38
9	E	1149	1149	6.38
10	E	1129	1129	1.85
10	E	1129	1129	1.85
11	E	834	834	4.24
11	E	834	834	4.24
12	E	386	386	0.07
12	E	386	386	0.07

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.375
P2	0.000	0.000	0.549
H3	0.000	-1.172	-1.661
H4	-1.015	0.586	-1.661
H5	1.015	0.586	-1.661
H6	0.000	1.243	1.211
H7	-1.077	-0.622	1.211
H8	1.077	-0.622	1.211

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9239	1.2063	1.2063	1.2063	2.8696	2.8696	2.8696
P2	1.9239		2.5013	2.5013	2.5013	1.4087	1.4087	1.4087
H3	1.2063	2.5013		2.0298	2.0298	3.7526	3.1163	3.1163
H4	1.2063	2.5013	2.0298		2.0298	3.1163	3.1163	3.7526
H5	1.2063	2.5013	2.0298	2.0298		3.1163	3.7526	3.1163
H6	2.8696	1.4087	3.7526	3.1163	3.1163		2.1533	2.1533
H7	2.8696	1.4087	3.1163	3.1163	3.7526	2.1533		2.1533
H8	2.8696	1.4087	3.1163	3.7526	3.1163	2.1533	2.1533

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	118.049	B1	P2	H7	118.049
B1	P2	H8	118.049	P2	B1	H3	103.709
P2	B1	H4	103.709	P2	B1	H5	103.709
H3	B1	H4	114.567	H3	B1	H5	114.567
H4	B1	H5	114.567	H6	P2	H7	99.690
H6	P2	H8	99.690	H7	P2	H8	99.690

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

using model chemistry: mPW1PW91/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	B	0.850
2	P	0.092
3	H	-0.257
4	H	-0.257
5	H	-0.257
6	H	-0.056
7	H	-0.056
8	H	-0.056

<r²>	50.660
(<r²>)^1/2	7.118

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

using model chemistry: mPW1PW91/daug-cc-pVTZ

States and conformations

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