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

Vibrational Frequencies calculated at MP4=FULL/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at MP4=FULL/cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP4=FULL/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP4=FULL/cc-pVDZ

	hartrees
Energy at 0K	-311.428520
Energy at 298.15K
HF Energy	-310.234367
Nuclear repulsion energy	324.624793

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=FULL/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at MP4=FULL/cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP4=FULL/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.107
C2	0.028	1.177	0.901
C3	-0.028	-1.177	0.901
C4	0.000	2.382	-0.034
C5	0.000	-2.382	-0.034
C6	-1.272	2.426	-0.890
C7	1.272	-2.426	-0.890
H8	-0.853	1.200	1.585
H9	0.941	1.191	1.537
H10	0.853	-1.200	1.585
H11	-0.941	-1.191	1.537
H12	0.894	2.339	-0.685
H13	0.087	3.301	0.578
H14	-0.894	-2.339	-0.685
H15	-0.087	-3.301	0.578
H16	-1.268	3.295	-1.571
H17	-1.359	1.506	-1.492
H18	-2.172	2.499	-0.249
H19	1.268	-3.295	-1.571
H20	1.359	-1.506	-1.492
H21	2.172	-2.499	-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		1.4201	1.4201	2.3865	2.3865	2.9150	2.9150	2.0859	2.0858	2.0859	2.0858	2.6260	3.3355	2.6260	3.3355	3.9095	2.5829	3.3302	3.9095	2.5829	3.3302
C2	1.4201		2.3549	1.5258	3.6804	2.5411	4.2116	1.1150	1.1134	2.6075	2.6369	2.1483	2.1491	3.9655	4.4912	3.5043	2.7854	2.8123	5.2586	3.8337	4.4087
C3	1.4201	2.3549		3.6804	1.5258	4.2116	2.5411	2.6075	2.6369	1.1150	1.1134	3.9655	4.4912	2.1483	2.1491	5.2586	3.8337	4.4087	3.5043	2.7854	2.8123
C4	2.3865	1.5258	3.6804		4.7646	1.5338	5.0467	2.1786	2.1851	4.0227	4.0157	1.1069	1.1074	4.8486	5.7168	2.1921	2.1771	2.1853	6.0169	4.3691	5.3473
C5	2.3865	3.6804	1.5258	4.7646		5.0467	1.5338	4.0227	4.0157	2.1786	2.1851	4.8486	5.7168	1.1069	1.1074	6.0169	4.3691	5.3473	2.1921	2.1771	2.1853
C6	2.9150	2.5411	4.2116	1.5338	5.0467		5.4785	2.7935	3.5093	4.8772	4.3685	2.1781	2.1835	4.7838	6.0296	1.1046	1.1031	1.1066	6.2966	4.7690	6.0439
C7	2.9150	4.2116	2.5411	5.0467	1.5338	5.4785		4.8772	4.3685	2.7935	3.5093	4.7838	6.0296	2.1781	2.1835	6.2966	4.7690	6.0439	1.1046	1.1031	1.1066
H8	2.0859	1.1150	2.6075	2.1786	4.0227	2.7935	4.8772		1.7947	2.9442	2.3934	3.0823	2.5122	4.2042	4.6754	3.8113	3.1334	2.6062	5.8880	4.6562	5.1183
H9	2.0858	1.1134	2.6369	2.1851	4.0157	3.5093	4.3685	1.7947		2.3934	3.0367	2.5012	2.4701	4.5571	4.7072	4.3560	3.8167	3.8202	5.4679	4.0774	4.2809
H10	2.0859	2.6075	1.1150	4.0227	2.1786	4.8772	2.7935	2.9442	2.3934		1.7947	4.2042	4.6754	3.0823	2.5122	5.8880	4.6562	5.1183	3.8113	3.1334	2.6062
H11	2.0858	2.6369	1.1134	4.0157	2.1851	4.3685	3.5093	2.3934	3.0367	1.7947		4.5571	4.7072	2.5012	2.4701	5.4679	4.0774	4.2809	4.3560	3.8167	3.8202
H12	2.6260	2.1483	3.9655	1.1069	4.8486	2.1781	4.7838	3.0823	2.5012	4.2042	4.5571		1.7812	5.0074	5.8619	2.5257	2.5342	3.1010	5.7151	3.9555	5.0226
H13	3.3355	2.1491	4.4912	1.1074	5.7168	2.1835	6.0296	2.5122	2.4701	4.6754	4.7072	1.7812		5.8619	6.6043	2.5413	3.0981	2.5353	7.0372	5.3858	6.2189
H14	2.6260	3.9655	2.1483	4.8486	1.1069	4.7838	2.1781	4.2042	4.5571	3.0823	2.5012	5.0074	5.8619		1.7812	5.7151	3.9555	5.0226	2.5257	2.5342	3.1010
H15	3.3355	4.4912	2.1491	5.7168	1.1074	6.0296	2.1835	4.6754	4.7072	2.5122	2.4701	5.8619	6.6043	1.7812		7.0372	5.3858	6.2189	2.5413	3.0981	2.5353
H16	3.9095	3.5043	5.2586	2.1921	6.0169	1.1046	6.2966	3.8113	4.3560	5.8880	5.4679	2.5257	2.5413	5.7151	7.0372		1.7932	1.7881	7.0612	5.4731	6.8671
H17	2.5829	2.7854	3.8337	2.1771	4.3691	1.1031	4.7690	3.1334	3.8167	4.6562	4.0774	2.5342	3.0981	3.9555	5.3858	1.7932		1.7868	5.4731	4.0565	5.4818
H18	3.3302	2.8123	4.4087	2.1853	5.3473	1.1066	6.0439	2.6062	3.8202	5.1183	4.2809	3.1010	2.5353	5.0226	6.2189	1.7881	1.7868		6.8671	5.4818	6.6221
H19	3.9095	5.2586	3.5043	6.0169	2.1921	6.2966	1.1046	5.8880	5.4679	3.8113	4.3560	5.7151	7.0372	2.5257	2.5413	7.0612	5.4731	6.8671		1.7932	1.7881
H20	2.5829	3.8337	2.7854	4.3691	2.1771	4.7690	1.1031	4.6562	4.0774	3.1334	3.8167	3.9555	5.3858	2.5342	3.0981	5.4731	4.0565	5.4818	1.7932		1.7868
H21	3.3302	4.4087	2.8123	5.3473	2.1853	6.0439	1.1066	5.1183	4.2809	2.6062	3.8202	5.0226	6.2189	3.1010	2.5353	6.8671	5.4818	6.6221	1.7881	1.7868

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	108.154		O1	C2	H8	110.153
O1	C2	H9	110.243		O1	C3	C5	108.154
O1	C3	H10	110.153		O1	C3	H11	110.243
C2	O1	C3	112.012		C2	C4	C6	112.305
C2	C4	H12	108.322		C2	C4	H13	108.359
C3	C5	C7	112.305		C3	C5	H14	108.322
C3	C5	H15	108.359		C4	C2	H8	110.201
C4	C2	H9	110.803		C4	C6	H16	111.337
C4	C6	H17	110.241		C4	C6	H18	110.675
C5	C3	H10	110.201		C5	C3	H11	110.803
C5	C7	H19	111.337		C5	C7	H20	110.241
C5	C7	H21	110.675		C6	C4	H12	110.090
C6	C4	H13	110.487		C7	C5	H14	110.090
C7	C5	H15	110.487		H8	C2	H9	107.295
H10	C3	H11	107.295		H12	C4	H13	107.108
H14	C5	H15	107.108		H16	C6	H17	108.630
H16	C6	H18	107.930		H17	C6	H18	107.921
H19	C7	H20	108.630		H19	C7	H21	107.930
H20	C7	H21	107.921

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability