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	hartrees
Energy at 0K	-83.165333
Energy at 298.15K	-83.172159
HF Energy	-83.165333
Nuclear repulsion energy	40.565884

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	3502	3328	7.45	92.39	0.00	0.01
2	A₁	2514	2389	64.15	106.76	0.03	0.06
3	A₁	1333	1267	143.88	6.97	0.27	0.43
4	A₁	1203	1143	104.04	4.78	0.68	0.81
5	A₁	671	638	12.80	2.68	0.26	0.41
6	A₂	265	252	0.00	0.00	0.75	0.86
7	E	3626	3446	43.40	48.00	0.75	0.86
7	E	3626	3446	43.27	48.14	0.75	0.86
8	E	2582	2454	220.23	41.98	0.75	0.86
8	E	2582	2454	220.19	41.98	0.75	0.86
9	E	1671	1589	32.33	8.34	0.75	0.86
9	E	1671	1589	32.35	8.34	0.75	0.86
10	E	1212	1152	3.01	16.78	0.75	0.86
10	E	1212	1152	3.03	16.83	0.75	0.86
11	E	1075	1022	43.64	12.60	0.75	0.86
11	E	1075	1022	43.53	12.63	0.75	0.86
12	E	642	610	3.16	0.56	0.75	0.86
12	E	641	610	3.11	0.55	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-0.931
N2	0.000	0.000	0.728
H3	0.000	-1.169	-1.236
H4	-1.012	0.585	-1.236
H5	1.012	0.585	-1.236
H6	0.000	0.951	1.089
H7	-0.824	-0.476	1.089
H8	0.824	-0.476	1.089

	B1	N2	H3	H4	H5	H6	H7	H8
B1		1.6595	1.2081	1.2081	1.2081	2.2327	2.2327	2.2327
N2	1.6595		2.2858	2.2858	2.2858	1.0171	1.0171	1.0171
H3	1.2081	2.2858		2.0248	2.0248	3.1463	2.5620	2.5620
H4	1.2081	2.2858	2.0248		2.0248	2.5620	2.5620	3.1463
H5	1.2081	2.2858	2.0248	2.0248		2.5620	3.1463	2.5620
H6	2.2327	1.0171	3.1463	2.5620	2.5620		1.6472	1.6472
H7	2.2327	1.0171	2.5620	2.5620	3.1463	1.6472		1.6472
H8	2.2327	1.0171	2.5620	3.1463	2.5620	1.6472	1.6472

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	N2	H6	110.761	B1	N2	H7	110.761
B1	N2	H8	110.761	N2	B1	H3	104.613
N2	B1	H4	104.613	N2	B1	H5	104.613
H3	B1	H4	113.862	H3	B1	H5	113.862
H4	B1	H5	113.862	H6	N2	H7	108.151
H6	N2	H8	108.151	H7	N2	H8	108.151

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

using model chemistry: M06-2X/6-31G**

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	0.023
2	N	-0.663
3	H	-0.112
4	H	-0.112
5	H	-0.112
6	H	0.325
7	H	0.325
8	H	0.325

	x	y	z
x	3.556	0.000	0.000
y	0.000	3.555	-0.001
z	0.000	-0.001	3.310

<r²>	32.857
(<r²>)^1/2	5.732

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

using model chemistry: M06-2X/6-31G**

States and conformations

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