CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁

Energy calculated at QCISD/cc-pVTZ

	hartrees
Energy at 0K	-311.694768
Energy at 298.15K
HF Energy	-310.327995
Nuclear repulsion energy	315.581924

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 QCISD/cc-pVTZ

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

Geometric Data calculated at QCISD/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.407
C2	0.000	1.171	-0.378
C3	0.000	-1.171	-0.378
C4	0.000	2.380	0.536
C5	0.000	-2.380	0.536
C6	0.000	3.686	-0.252
C7	0.000	-3.686	-0.252
H8	0.885	1.188	-1.030
H9	-0.885	1.188	-1.030
H10	-0.885	-1.188	-1.030
H11	0.885	-1.188	-1.030
H12	0.877	2.326	1.184
H13	-0.877	2.326	1.184
H14	-0.877	-2.326	1.184
H15	0.877	-2.326	1.184
H16	0.000	4.548	0.414
H17	-0.882	3.760	-0.892
H18	0.882	3.760	-0.892
H19	0.000	-4.548	0.414
H20	0.882	-3.760	-0.892
H21	-0.882	-3.760	-0.892

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		1.4100	1.4100	2.3832	2.3832	3.7445	3.7445	2.0641	2.0641	2.0641	2.0641	2.6043	2.6043	2.6043	2.6043	4.5482	4.0747	4.0747	4.5482	4.0747	4.0747
C2	1.4100		2.3417	1.5159	3.6665	2.5183	4.8585	1.0989	1.0989	2.6022	2.6022	2.1318	2.1318	3.9291	3.9291	3.4692	2.7829	2.7829	5.7737	5.0353	5.0353
C3	1.4100	2.3417		3.6665	1.5159	4.8585	2.5183	2.6022	2.6022	1.0989	1.0989	3.9291	3.9291	2.1318	2.1318	5.7737	5.0353	5.0353	3.4692	2.7829	2.7829
C4	2.3832	1.5159	3.6665		4.7594	1.5258	6.1167	2.1578	2.1578	3.9957	3.9957	1.0915	1.0915	4.8303	4.8303	2.1719	2.1730	2.1730	6.9290	6.3650	6.3650
C5	2.3832	3.6665	1.5159	4.7594		6.1167	1.5258	3.9957	3.9957	2.1578	2.1578	4.8303	4.8303	1.0915	1.0915	6.9290	6.3650	6.3650	2.1719	2.1730	2.1730
C6	3.7445	2.5183	4.8585	1.5258	6.1167		7.3720	2.7618	2.7618	5.0144	5.0144	2.1636	2.1636	6.2431	6.2431	1.0898	1.0917	1.0917	8.2612	7.5253	7.5253
C7	3.7445	4.8585	2.5183	6.1167	1.5258	7.3720		5.0144	5.0144	2.7618	2.7618	6.2431	6.2431	2.1636	2.1636	8.2612	7.5253	7.5253	1.0898	1.0917	1.0917
H8	2.0641	1.0989	2.6022	2.1578	3.9957	2.7618	5.0144		1.7691	2.9624	2.3762	2.4894	3.0496	4.5115	4.1534	3.7629	3.1230	2.5757	5.9811	4.9501	5.2557
H9	2.0641	1.0989	2.6022	2.1578	3.9957	2.7618	5.0144	1.7691		2.3762	2.9624	3.0496	2.4894	4.1534	4.5115	3.7629	2.5757	3.1230	5.9811	5.2557	4.9501
H10	2.0641	2.6022	1.0989	3.9957	2.1578	5.0144	2.7618	2.9624	2.3762		1.7691	4.5115	4.1534	2.4894	3.0496	5.9811	4.9501	5.2557	3.7629	3.1230	2.5757
H11	2.0641	2.6022	1.0989	3.9957	2.1578	5.0144	2.7618	2.3762	2.9624	1.7691		4.1534	4.5115	3.0496	2.4894	5.9811	5.2557	4.9501	3.7629	2.5757	3.1230
H12	2.6043	2.1318	3.9291	1.0915	4.8303	2.1636	6.2431	2.4894	3.0496	4.5115	4.1534		1.7540	4.9717	4.6520	2.5099	3.0753	2.5229	6.9725	6.4303	6.6664
H13	2.6043	2.1318	3.9291	1.0915	4.8303	2.1636	6.2431	3.0496	2.4894	4.1534	4.5115	1.7540		4.6520	4.9717	2.5099	2.5229	3.0753	6.9725	6.6664	6.4303
H14	2.6043	3.9291	2.1318	4.8303	1.0915	6.2431	2.1636	4.5115	4.1534	2.4894	3.0496	4.9717	4.6520		1.7540	6.9725	6.4303	6.6664	2.5099	3.0753	2.5229
H15	2.6043	3.9291	2.1318	4.8303	1.0915	6.2431	2.1636	4.1534	4.5115	3.0496	2.4894	4.6520	4.9717	1.7540		6.9725	6.6664	6.4303	2.5099	2.5229	3.0753
H16	4.5482	3.4692	5.7737	2.1719	6.9290	1.0898	8.2612	3.7629	3.7629	5.9811	5.9811	2.5099	2.5099	6.9725	6.9725		1.7619	1.7619	9.0964	8.4564	8.4564
H17	4.0747	2.7829	5.0353	2.1730	6.3650	1.0917	7.5253	3.1230	2.5757	4.9501	5.2557	3.0753	2.5229	6.4303	6.6664	1.7619		1.7632	8.4564	7.7240	7.5201
H18	4.0747	2.7829	5.0353	2.1730	6.3650	1.0917	7.5253	2.5757	3.1230	5.2557	4.9501	2.5229	3.0753	6.6664	6.4303	1.7619	1.7632		8.4564	7.5201	7.7240
H19	4.5482	5.7737	3.4692	6.9290	2.1719	8.2612	1.0898	5.9811	5.9811	3.7629	3.7629	6.9725	6.9725	2.5099	2.5099	9.0964	8.4564	8.4564		1.7619	1.7619
H20	4.0747	5.0353	2.7829	6.3650	2.1730	7.5253	1.0917	4.9501	5.2557	3.1230	2.5757	6.4303	6.6664	3.0753	2.5229	8.4564	7.7240	7.5201	1.7619		1.7632
H21	4.0747	5.0353	2.7829	6.3650	2.1730	7.5253	1.0917	5.2557	4.9501	2.5757	3.1230	6.6664	6.4303	2.5229	3.0753	8.4564	7.5201	7.7240	1.7619	1.7632

picture of di-n-propyl ether state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	109.022	O1	C2	H8	110.093
O1	C2	H9	110.093	O1	C3	C5	109.022
O1	C3	H10	110.093	O1	C3	H11	110.093
C2	O1	C3	112.271	C2	C4	C6	111.773
C2	C4	H12	108.589	C2	C4	H13	108.589
C3	C5	C7	111.773	C3	C5	H14	108.589
C3	C5	H15	108.589	C4	C2	H8	110.205
C4	C2	H9	110.205	C4	C6	H16	111.181
C4	C6	H17	111.150	C4	C6	H18	111.150
C5	C3	H10	110.205	C5	C3	H11	110.205
C5	C7	H19	111.181	C5	C7	H20	111.150
C5	C7	H21	111.150	C6	C4	H12	110.409
C6	C4	H13	110.409	C7	C5	H14	110.409
C7	C5	H15	110.409	H8	C2	H9	107.210
H10	C3	H11	107.210	H12	C4	H13	106.921
H14	C5	H15	106.921	H16	C6	H17	107.739
H16	C6	H18	107.739	H17	C6	H18	107.713
H19	C7	H20	107.739	H19	C7	H21	107.739
H20	C7	H21	107.713

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: QCISD/cc-pVTZ

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

using model chemistry: QCISD/cc-pVTZ

States and conformations

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