All results from a given calculation for C₃H₇OC₃H₇ (di-n-propyl ether)

Vibrational Frequencies calculated at MP4/6-311G**

Rotational Constants (cm^-1) from geometry optimized at MP4/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP4/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP4/6-311G**

	hartrees
Energy at 0K	-311.531317
Energy at 298.15K
HF Energy	-310.293169
Nuclear repulsion energy	325.179038

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at MP4/6-311G**

Rotational Constants (cm^-1) from geometry optimized at MP4/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP4/6-311G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.102
C2	0.028	1.175	0.898
C3	-0.028	-1.175	0.898
C4	0.000	2.385	-0.030
C5	0.000	-2.385	-0.030
C6	-1.270	2.430	-0.888
C7	1.270	-2.430	-0.888
H8	-0.848	1.195	1.573
H9	0.938	1.185	1.525
H10	0.848	-1.195	1.573
H11	-0.938	-1.185	1.525
H12	0.891	2.351	-0.673
H13	0.075	3.291	0.588
H14	-0.891	-2.351	-0.673
H15	-0.075	-3.291	0.588
H16	-1.276	3.311	-1.541
H17	-1.341	1.532	-1.510
H18	-2.163	2.473	-0.249
H19	1.276	-3.311	-1.541
H20	1.341	-1.532	-1.510
H21	2.163	-2.473	-0.249

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
O1		1.4197	1.4197	2.3882	2.3882	2.9151	2.9151	2.0763	2.0761	2.0763	2.0761	2.6305	3.3278	2.6305	3.3278	3.9104	2.5964	3.3042	3.9104	2.5964	3.3042
C2	1.4197		2.3508	1.5246	3.6787	2.5399	4.2104	1.1067	1.1050	2.5969	2.6265	2.1430	2.1392	3.9679	4.4782	3.4946	2.7930	2.7935	5.2566	3.8532	4.3795
C3	1.4197	2.3508		3.6787	1.5246	4.2104	2.5399	2.5969	2.6265	1.1067	1.1050	3.9679	4.4782	2.1430	2.1392	5.2566	3.8532	4.3795	3.4946	2.7930	2.7935
C4	2.3882	1.5246	3.6787		4.7692	1.5338	5.0527	2.1688	2.1762	4.0124	4.0050	1.0988	1.0998	4.8612	5.7099	2.1840	2.1717	2.1762	6.0295	4.3961	5.3218
C5	2.3882	3.6787	1.5246	4.7692		5.0527	1.5338	4.0124	4.0050	2.1688	2.1762	4.8612	5.7099	1.0988	1.0998	6.0295	4.3961	5.3218	2.1840	2.1717	2.1762
C6	2.9151	2.5399	4.2104	1.5338	5.0527		5.4839	2.7854	3.4999	4.8664	4.3589	2.1730	2.1754	4.8007	6.0281	1.0970	1.0950	1.0987	6.3143	4.7852	6.0195
C7	2.9151	4.2104	2.5399	5.0527	1.5338	5.4839		4.8664	4.3589	2.7854	3.4999	4.8007	6.0281	2.1730	2.1754	6.3143	4.7852	6.0195	1.0970	1.0950	1.0987
H8	2.0763	1.1067	2.5969	2.1688	4.0124	2.7854	4.8664		1.7874	2.9307	2.3821	3.0663	2.4936	4.1970	4.6573	3.7891	3.1401	2.5849	5.8747	4.6615	5.0833
H9	2.0761	1.1050	2.6265	2.1762	4.0050	3.4999	4.3589	1.7874		2.3821	3.0233	2.4880	2.4612	4.5472	4.6843	4.3384	3.8112	3.7981	5.4527	4.0932	4.2459
H10	2.0763	2.5969	1.1067	4.0124	2.1688	4.8664	2.7854	2.9307	2.3821		1.7874	4.1970	4.6573	3.0663	2.4936	5.8747	4.6615	5.0833	3.7891	3.1401	2.5849
H11	2.0761	2.6265	1.1050	4.0050	2.1762	4.3589	3.4999	2.3821	3.0233	1.7874		4.5472	4.6843	2.4880	2.4612	5.4527	4.0932	4.2459	4.3384	3.8112	3.7981
H12	2.6305	2.1430	3.9679	1.0988	4.8612	2.1730	4.8007	3.0663	2.4880	4.1970	4.5472		1.7714	5.0280	5.8615	2.5236	2.5201	3.0855	5.7415	3.9973	5.0067
H13	3.3278	2.1392	4.4782	1.0998	5.7099	2.1754	6.0281	2.4936	2.4612	4.6573	4.6843	1.7714		5.8615	6.5842	2.5217	3.0830	2.5266	7.0405	5.4096	6.1874
H14	2.6305	3.9679	2.1430	4.8612	1.0988	4.8007	2.1730	4.1970	4.5472	3.0663	2.4880	5.0280	5.8615		1.7714	5.7415	3.9973	5.0067	2.5236	2.5201	3.0855
H15	3.3278	4.4782	2.1392	5.7099	1.0998	6.0281	2.1754	4.6573	4.6843	2.4936	2.4612	5.8615	6.5842	1.7714		7.0405	5.4096	6.1874	2.5217	3.0830	2.5266
H16	3.9104	3.4946	5.2566	2.1840	6.0295	1.0970	6.3143	3.7891	4.3384	5.8747	5.4527	2.5236	2.5217	5.7415	7.0405		1.7812	1.7776	7.0972	5.5046	6.8521
H17	2.5964	2.7930	3.8532	2.1717	4.3961	1.0950	4.7852	3.1401	3.8112	4.6615	4.0932	2.5201	3.0830	3.9973	5.4096	1.7812		1.7756	5.5046	4.0709	5.4683
H18	3.3042	2.7935	4.3795	2.1762	5.3218	1.0987	6.0195	2.5849	3.7981	5.0833	4.2459	3.0855	2.5266	5.0067	6.1874	1.7776	1.7756		6.8521	5.4683	6.5709
H19	3.9104	5.2566	3.4946	6.0295	2.1840	6.3143	1.0970	5.8747	5.4527	3.7891	4.3384	5.7415	7.0405	2.5236	2.5217	7.0972	5.5046	6.8521		1.7812	1.7776
H20	2.5964	3.8532	2.7930	4.3961	2.1717	4.7852	1.0950	4.6615	4.0932	3.1401	3.8112	3.9973	5.4096	2.5201	3.0830	5.5046	4.0709	5.4683	1.7812		1.7756
H21	3.3042	4.3795	2.7935	5.3218	2.1762	6.0195	1.0987	5.0833	4.2459	2.5849	3.7981	5.0067	6.1874	3.0855	2.5266	6.8521	5.4683	6.5709	1.7776	1.7756

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	108.360		O1	C2	H8	109.924
O1	C2	H9	110.014		O1	C3	C5	108.360
O1	C3	H10	109.924		O1	C3	H11	110.014
C2	O1	C3	111.774		C2	C4	C6	112.295
C2	C4	H12	108.455		C2	C4	H13	108.105
C3	C5	C7	112.295		C3	C5	H14	108.455
C3	C5	H15	108.105		C4	C2	H8	110.007
C4	C2	H9	110.694		C4	C6	H16	111.145
C4	C6	H17	110.295		C4	C6	H18	110.427
C5	C3	H10	110.007		C5	C3	H11	110.694
C5	C7	H19	111.145		C5	C7	H20	110.295
C5	C7	H21	110.427		C6	C4	H12	110.174
C6	C4	H13	110.297		C7	C5	H14	110.174
C7	C5	H15	110.297		H8	C2	H9	107.842
H10	C3	H11	107.842		H12	C4	H13	107.358
H14	C5	H15	107.358		H16	C6	H17	108.705
H16	C6	H18	108.106		H17	C6	H18	108.073
H19	C7	H20	108.705		H19	C7	H21	108.106
H20	C7	H21	108.073

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability