CCCBDB calculation results Page

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

Energy calculated at CCD/cc-pVTZ

	hartrees
Energy at 0K	-311.685280
Energy at 298.15K
HF Energy	-310.328215
Nuclear repulsion energy	315.788813

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 CCD/cc-pVTZ

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

Geometric Data calculated at CCD/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.405
C2	0.000	1.169	-0.378
C3	0.000	-1.169	-0.378
C4	0.000	2.378	0.536
C5	0.000	-2.378	0.536
C6	0.000	3.684	-0.252
C7	0.000	-3.684	-0.252
H8	0.884	1.188	-1.030
H9	-0.884	1.188	-1.030
H10	-0.884	-1.188	-1.030
H11	0.884	-1.188	-1.030
H12	0.876	2.325	1.184
H13	-0.876	2.325	1.184
H14	-0.876	-2.325	1.184
H15	0.876	-2.325	1.184
H16	0.000	4.546	0.415
H17	-0.881	3.758	-0.891
H18	0.881	3.758	-0.891
H19	0.000	-4.546	0.415
H20	0.881	-3.758	-0.891
H21	-0.881	-3.758	-0.891

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		1.4074	1.4074	2.3818	2.3818	3.7423	3.7423	2.0617	2.0617	2.0617	2.0617	2.6035	2.6035	2.6035	2.6035	4.5459	4.0720	4.0720	4.5459	4.0720	4.0720
C2	1.4074		2.3390	1.5158	3.6637	2.5180	4.8554	1.0982	1.0982	2.6007	2.6007	2.1312	2.1312	3.9263	3.9263	3.4682	2.7824	2.7824	5.7701	5.0322	5.0322
C3	1.4074	2.3390		3.6637	1.5158	4.8554	2.5180	2.6007	2.6007	1.0982	1.0982	3.9263	3.9263	2.1312	2.1312	5.7701	5.0322	5.0322	3.4682	2.7824	2.7824
C4	2.3818	1.5158	3.6637		4.7564	1.5254	6.1135	2.1564	2.1564	3.9941	3.9941	1.0908	1.0908	4.8273	4.8273	2.1711	2.1722	2.1722	6.9251	6.3617	6.3617
C5	2.3818	3.6637	1.5158	4.7564		6.1135	1.5254	3.9941	3.9941	2.1564	2.1564	4.8273	4.8273	1.0908	1.0908	6.9251	6.3617	6.3617	2.1711	2.1722	2.1722
C6	3.7423	2.5180	4.8554	1.5254	6.1135		7.3686	2.7600	2.7600	5.0127	5.0127	2.1626	2.1626	6.2397	6.2397	1.0891	1.0910	1.0910	8.2570	7.5219	7.5219
C7	3.7423	4.8554	2.5180	6.1135	1.5254	7.3686		5.0127	5.0127	2.7600	2.7600	6.2397	6.2397	2.1626	2.1626	8.2570	7.5219	7.5219	1.0891	1.0910	1.0910
H8	2.0617	1.0982	2.6007	2.1564	3.9941	2.7600	5.0127		1.7676	2.9616	2.3762	2.4882	3.0478	4.5096	4.1519	3.7606	3.1210	2.5741	5.9788	4.9485	5.2538
H9	2.0617	1.0982	2.6007	2.1564	3.9941	2.7600	5.0127	1.7676		2.3762	2.9616	3.0478	2.4882	4.1519	4.5096	3.7606	2.5741	3.1210	5.9788	5.2538	4.9485
H10	2.0617	2.6007	1.0982	3.9941	2.1564	5.0127	2.7600	2.9616	2.3762		1.7676	4.5096	4.1519	2.4882	3.0478	5.9788	4.9485	5.2538	3.7606	3.1210	2.5741
H11	2.0617	2.6007	1.0982	3.9941	2.1564	5.0127	2.7600	2.3762	2.9616	1.7676		4.1519	4.5096	3.0478	2.4882	5.9788	5.2538	4.9485	3.7606	2.5741	3.1210
H12	2.6035	2.1312	3.9263	1.0908	4.8273	2.1626	6.2397	2.4882	3.0478	4.5096	4.1519		1.7527	4.9685	4.6491	2.5087	3.0738	2.5219	6.9686	6.4270	6.6630
H13	2.6035	2.1312	3.9263	1.0908	4.8273	2.1626	6.2397	3.0478	2.4882	4.1519	4.5096	1.7527		4.6491	4.9685	2.5087	2.5219	3.0738	6.9686	6.6630	6.4270
H14	2.6035	3.9263	2.1312	4.8273	1.0908	6.2397	2.1626	4.5096	4.1519	2.4882	3.0478	4.9685	4.6491		1.7527	6.9686	6.4270	6.6630	2.5087	3.0738	2.5219
H15	2.6035	3.9263	2.1312	4.8273	1.0908	6.2397	2.1626	4.1519	4.5096	3.0478	2.4882	4.6491	4.9685	1.7527		6.9686	6.6630	6.4270	2.5087	2.5219	3.0738
H16	4.5459	3.4682	5.7701	2.1711	6.9251	1.0891	8.2570	3.7606	3.7606	5.9788	5.9788	2.5087	2.5087	6.9686	6.9686		1.7608	1.7608	9.0917	8.4523	8.4523
H17	4.0720	2.7824	5.0322	2.1722	6.3617	1.0910	7.5219	3.1210	2.5741	4.9485	5.2538	3.0738	2.5219	6.4270	6.6630	1.7608		1.7621	8.4523	7.7207	7.5169
H18	4.0720	2.7824	5.0322	2.1722	6.3617	1.0910	7.5219	2.5741	3.1210	5.2538	4.9485	2.5219	3.0738	6.6630	6.4270	1.7608	1.7621		8.4523	7.5169	7.7207
H19	4.5459	5.7701	3.4682	6.9251	2.1711	8.2570	1.0891	5.9788	5.9788	3.7606	3.7606	6.9686	6.9686	2.5087	2.5087	9.0917	8.4523	8.4523		1.7608	1.7608
H20	4.0720	5.0322	2.7824	6.3617	2.1722	7.5219	1.0910	4.9485	5.2538	3.1210	2.5741	6.4270	6.6630	3.0738	2.5219	8.4523	7.7207	7.5169	1.7608		1.7621
H21	4.0720	5.0322	2.7824	6.3617	2.1722	7.5219	1.0910	5.2538	4.9485	2.5741	3.1210	6.6630	6.4270	2.5219	3.0738	8.4523	7.5169	7.7207	1.7608	1.7621

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	109.080	O1	C2	H8	110.131
O1	C2	H9	110.131	O1	C3	C5	109.080
O1	C3	H10	110.131	O1	C3	H11	110.131
C2	O1	C3	112.390	C2	C4	C6	111.780
C2	C4	H12	108.596	C2	C4	H13	108.596
C3	C5	C7	111.780	C3	C5	H14	108.596
C3	C5	H15	108.596	C4	C2	H8	110.148
C4	C2	H9	110.148	C4	C6	H16	111.180
C4	C6	H17	111.153	C4	C6	H18	111.153
C5	C3	H10	110.148	C5	C3	H11	110.148
C5	C7	H19	111.180	C5	C7	H20	111.153
C5	C7	H21	111.153	C6	C4	H12	110.406
C6	C4	H13	110.406	C7	C5	H14	110.406
C7	C5	H15	110.406	H8	C2	H9	107.188
H10	C3	H11	107.188	H12	C4	H13	106.908
H14	C5	H15	106.908	H16	C6	H17	107.735
H16	C6	H18	107.735	H17	C6	H18	107.716
H19	C7	H20	107.735	H19	C7	H21	107.735
H20	C7	H21	107.716

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CCD/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: CCD/cc-pVTZ

States and conformations

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