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	hartrees
Energy at 0K	-83.169695
Energy at 298.15K	-83.176454
HF Energy	-83.169695
Nuclear repulsion energy	40.133348

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	3379	3350	0.20	117.74	0.00	0.01
2	A₁	2356	2336	72.23	173.41	0.03	0.06
3	A₁	1286	1275	69.20	10.03	0.32	0.48
4	A₁	1147	1138	99.99	2.40	0.66	0.80
5	A₁	612	607	12.29	2.17	0.35	0.52
6	A₂	267	265	0.00	0.00	0.75	0.86
7	E	3493	3463	23.36	56.16	0.75	0.86
7	E	3493	3463	23.37	56.15	0.75	0.86
8	E	2423	2402	261.87	63.63	0.75	0.86
8	E	2423	2402	261.92	63.67	0.75	0.86
9	E	1621	1608	17.92	8.46	0.75	0.86
9	E	1621	1608	17.92	8.46	0.75	0.86
10	E	1137	1128	2.15	15.62	0.75	0.86
10	E	1137	1128	2.15	15.61	0.75	0.86
11	E	1028	1019	34.72	10.85	0.75	0.86
11	E	1028	1019	34.72	10.86	0.75	0.86
12	E	631	625	2.54	1.17	0.75	0.86
12	E	631	625	2.54	1.17	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.941
N2	0.000	0.000	0.731
H3	0.000	-1.191	-1.249
H4	-1.031	0.595	-1.249
H5	1.031	0.595	-1.249
H6	0.000	0.952	1.113
H7	-0.824	-0.476	1.113
H8	0.824	-0.476	1.113

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6720	1.2299	1.2299	1.2299	2.2639	2.2639	2.2639
N2	1.6720		2.3103	2.3103	2.3103	1.0257	1.0257	1.0257
H3	1.2299	2.3103		2.0624	2.0624	3.1889	2.6018	2.6018
H4	1.2299	2.3103	2.0624		2.0624	2.6018	2.6018	3.1889
H5	1.2299	2.3103	2.0624	2.0624		2.6018	3.1889	2.6018
H6	2.2639	1.0257	3.1889	2.6018	2.6018		1.6486	1.6486
H7	2.2639	1.0257	2.6018	2.6018	3.1889	1.6486		1.6486
H8	2.2639	1.0257	2.6018	3.1889	2.6018	1.6486	1.6486

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	111.876	B1	N2	H7	111.876
B1	N2	H8	111.876	N2	B1	H3	104.496
N2	B1	H4	104.496	N2	B1	H5	104.496
H3	B1	H4	113.955	H3	B1	H5	113.955
H4	B1	H5	113.955	H6	N2	H7	106.963
H6	N2	H8	106.963	H7	N2	H8	106.963

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

using model chemistry: B97D3/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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Number	Element	Mulliken
1	B	-0.168
2	N	0.107
3	H	-0.096
4	H	-0.096
5	H	-0.096
6	H	0.117
7	H	0.117
8	H	0.117

<r²>	33.563
(<r²>)^1/2	5.793

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

using model chemistry: B97D3/cc-pVDZ

States and conformations

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