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	hartrees
Energy at 0K	-82.617065
Energy at 298.15K	-82.623941
HF Energy	-82.556266
Nuclear repulsion energy	40.123118

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	3396	3396	4.99	78.21	0.01	0.02
2	A₁	2503	2503	54.58	110.39	0.04	0.07
3	A₁	1379	1379	163.30	8.21	0.19	0.31
4	A₁	1213	1213	99.94	9.34	0.72	0.84
5	A₁	674	674	10.96	2.14	0.26	0.41
6	A₂	261	261	0.00	0.00	0.75	0.86
7	E	3509	3509	33.55	44.88	0.75	0.86
7	E	3509	3509	33.55	44.88	0.75	0.86
8	E	2571	2571	200.94	43.13	0.75	0.86
8	E	2571	2571	200.94	43.13	0.75	0.86
9	E	1755	1755	34.04	11.77	0.75	0.86
9	E	1755	1755	34.04	11.77	0.75	0.86
10	E	1222	1222	2.80	19.29	0.75	0.86
10	E	1222	1222	2.80	19.29	0.75	0.86
11	E	1103	1103	52.96	17.52	0.75	0.86
11	E	1103	1103	52.96	17.52	0.75	0.86
12	E	679	679	3.23	0.62	0.75	0.86
12	E	679	679	3.23	0.62	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.945
N2	0.000	0.000	0.746
H3	0.000	-1.172	-1.254
H4	-1.015	0.586	-1.254
H5	1.015	0.586	-1.254
H6	0.000	0.966	1.088
H7	-0.837	-0.483	1.088
H8	0.837	-0.483	1.088

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6912	1.2115	1.2115	1.2115	2.2516	2.2516	2.2516
N2	1.6912		2.3179	2.3179	2.3179	1.0253	1.0253	1.0253
H3	1.2115	2.3179		2.0292	2.0292	3.1714	2.5809	2.5809
H4	1.2115	2.3179	2.0292		2.0292	2.5809	2.5809	3.1714
H5	1.2115	2.3179	2.0292	2.0292		2.5809	3.1714	2.5809
H6	2.2516	1.0253	3.1714	2.5809	2.5809		1.6738	1.6738
H7	2.2516	1.0253	2.5809	2.5809	3.1714	1.6738		1.6738
H8	2.2516	1.0253	2.5809	3.1714	2.5809	1.6738	1.6738

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	109.509	B1	N2	H7	109.509
B1	N2	H8	109.509	N2	B1	H3	104.766
N2	B1	H4	104.766	N2	B1	H5	104.766
H3	B1	H4	113.738	H3	B1	H5	113.738
H4	B1	H5	113.738	H6	N2	H7	109.433
H6	N2	H8	109.433	H7	N2	H8	109.433

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

using model chemistry: B2PLYP/3-21G*

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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You are here: Calculated > Energy > Optimized > Energy

Number	Element	Mulliken
1	B	-0.185
2	N	-0.723
3	H	-0.043
4	H	-0.043
5	H	-0.043
6	H	0.345
7	H	0.345
8	H	0.345

<r²>	33.599
(<r²>)^1/2	5.796

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

using model chemistry: B2PLYP/3-21G*

States and conformations

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