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	hartrees
Energy at 0K	-369.144046
Energy at 298.15K	-369.150569
HF Energy	-368.877654
Nuclear repulsion energy	58.428355

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2558	2358	24.24
2	A₁	2510	2314	67.04
3	A₁	1138	1049	34.53
4	A₁	1052	970	230.82
5	A₁	504	464	0.21
6	A₂	233	215	0.00
7	E	2598	2395	161.54
7	E	2598	2395	161.54
8	E	2568	2367	1.24
8	E	2568	2367	1.24
9	E	1191	1098	9.74
9	E	1191	1098	9.74
10	E	1170	1079	4.72
10	E	1170	1079	4.72
11	E	861	794	1.54
11	E	861	794	1.54
12	E	383	353	1.45
12	E	383	353	1.45

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.414
P2	0.000	0.000	0.566
H3	0.000	-1.186	-1.693
H4	-1.027	0.593	-1.693
H5	1.027	0.593	-1.693
H6	0.000	1.250	1.221
H7	-1.082	-0.625	1.221
H8	1.082	-0.625	1.221

	B1	P2	H3	H4	H5	H6	H7	H8
B1		1.9800	1.2179	1.2179	1.2179	2.9160	2.9160	2.9160
P2	1.9800		2.5510	2.5510	2.5510	1.4108	1.4108	1.4108
H3	1.2179	2.5510		2.0534	2.0534	3.7972	3.1581	3.1581
H4	1.2179	2.5510	2.0534		2.0534	3.1581	3.1581	3.7972
H5	1.2179	2.5510	2.0534	2.0534		3.1581	3.7972	3.1581
H6	2.9160	1.4108	3.7972	3.1581	3.1581		2.1646	2.1646
H7	2.9160	1.4108	3.1581	3.1581	3.7972	2.1646		2.1646
H8	2.9160	1.4108	3.1581	3.7972	3.1581	2.1646	2.1646

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	P2	H6	117.648	B1	P2	H7	117.648
B1	P2	H8	117.648	P2	B1	H3	103.233
P2	B1	H4	103.233	P2	B1	H5	103.233
H3	B1	H4	114.923	H3	B1	H5	114.923
H4	B1	H5	114.923	H6	P2	H7	100.196
H6	P2	H8	100.196	H7	P2	H8	100.196

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

using model chemistry: CISD/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: CISD/cc-pVDZ

States and conformations

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