CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at MP3/6-31+G**

	hartrees
Energy at 0K	-272.167659
Energy at 298.15K
HF Energy	-271.197443
Nuclear repulsion energy	250.572362

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 MP3/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at MP3/6-31+G**

A	B	C
0.52789	0.04245	0.04078

See section I.F.4 to change rotational constant units

Geometric Data calculated at MP3/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.974	2.892	0.000
H2	1.912	3.443	0.000
H3	0.399	3.168	0.881
H4	0.399	3.168	-0.881
C5	1.247	1.401	0.000
H6	1.830	1.126	-0.886
H7	1.830	1.126	0.886
O8	0.000	0.706	0.000
C9	0.123	-0.712	0.000
H10	0.678	-1.045	-0.884
H11	0.678	-1.045	0.884
C12	-1.263	-1.344	0.000
H13	-1.802	-0.994	0.879
H14	-1.802	-0.994	-0.879
C15	-1.187	-2.875	0.000
H16	-0.653	-3.235	-0.879
H17	-0.653	-3.235	0.879
H18	-2.182	-3.312	0.000

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	O8	C9	H10	H11	C12	H13	H14	C15	H16	H17	H18
C1		1.0883	1.0877	1.0877	1.5161	2.1534	2.1534	2.3929	3.7028	4.0457	4.0457	4.7901	4.8555	4.8555	6.1582	6.3997	6.3997	6.9609
H2	1.0883		1.7727	1.7727	2.1479	2.4820	2.4820	3.3387	4.5238	4.7377	4.7377	5.7442	5.8525	5.8525	7.0369	7.2074	7.2074	7.8994
H3	1.0877	1.7727		1.7621	2.1495	3.0563	2.4941	2.6452	3.9883	4.5765	4.2224	4.8884	4.7080	5.0263	6.3094	6.7233	6.4889	7.0311
H4	1.0877	1.7727	1.7621		2.1495	2.4941	3.0563	2.6452	3.9883	4.2224	4.5765	4.8884	5.0263	4.7080	6.3094	6.4889	6.7233	7.0311
C5	1.5161	2.1479	2.1495	2.1495		1.0952	1.0952	1.4276	2.3932	2.6621	2.6621	3.7193	3.9753	3.9753	4.9198	5.0864	5.0864	5.8287
H6	2.1534	2.4820	3.0563	2.4941	1.0952		1.7710	2.0760	2.6602	2.4574	3.0284	4.0558	4.5605	4.2051	5.0882	5.0181	5.3192	6.0481
H7	2.1534	2.4820	2.4941	3.0563	1.0952	1.7710		2.0760	2.6602	3.0284	2.4574	4.0558	4.2051	4.5605	5.0882	5.3192	5.0181	6.0481
O8	2.3929	3.3387	2.6452	2.6452	1.4276	2.0760	2.0760		1.4232	2.0756	2.0756	2.4078	2.6286	2.6286	3.7725	4.0903	4.0903	4.5729
C9	3.7028	4.5238	3.9883	3.9883	2.3932	2.6602	2.6602	1.4232		1.0962	1.0962	1.5227	2.1344	2.1344	2.5285	2.7821	2.7821	3.4749
H10	4.0457	4.7377	4.5765	4.2224	2.6621	2.4574	3.0284	2.0756	1.0962		1.7686	2.1537	3.0435	2.4803	2.7583	2.5628	3.1107	3.7556
H11	4.0457	4.7377	4.2224	4.5765	2.6621	3.0284	2.4574	2.0756	1.0962	1.7686		2.1537	2.4803	3.0435	2.7583	3.1107	2.5628	3.7556
C12	4.7901	5.7442	4.8884	4.8884	3.7193	4.0558	4.0558	2.4078	1.5227	2.1537	2.1537		1.0893	1.0893	1.5327	2.1723	2.1723	2.1726
H13	4.8555	5.8525	4.7080	5.0263	3.9753	4.5605	4.2051	2.6286	2.1344	3.0435	2.4803	1.0893		1.7589	2.1656	3.0712	2.5182	2.5089
H14	4.8555	5.8525	5.0263	4.7080	3.9753	4.2051	4.5605	2.6286	2.1344	2.4803	3.0435	1.0893	1.7589		2.1656	2.5182	3.0712	2.5089
C15	6.1582	7.0369	6.3094	6.3094	4.9198	5.0882	5.0882	3.7725	2.5285	2.7583	2.7583	1.5327	2.1656	2.1656		1.0892	1.0892	1.0872
H16	6.3997	7.2074	6.7233	6.4889	5.0864	5.0181	5.3192	4.0903	2.7821	2.5628	3.1107	2.1723	3.0712	2.5182	1.0892		1.7573	1.7651
H17	6.3997	7.2074	6.4889	6.7233	5.0864	5.3192	5.0181	4.0903	2.7821	3.1107	2.5628	2.1723	2.5182	3.0712	1.0892	1.7573		1.7651
H18	6.9609	7.8994	7.0311	7.0311	5.8287	6.0481	6.0481	4.5729	3.4749	3.7556	3.7556	2.1726	2.5089	2.5089	1.0872	1.7651	1.7651

picture of Propane, 1-ethoxy- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.054	C1	C5	H7	110.054
C1	C5	O8	108.716	H2	C1	H3	109.100
H2	C1	H4	109.100	H2	C1	C5	110.027
H3	C1	H4	108.187	H3	C1	C5	110.194
H4	C1	C5	110.194	C5	O8	C9	114.170
H6	C5	H7	107.907	H6	C5	O8	110.053
H7	C5	O8	110.053	O8	C9	H10	110.270
O8	C9	H11	110.270	O8	C9	C12	109.596
C9	C12	H13	108.460	C9	C12	H14	108.460
C9	C12	C15	111.695	H10	C9	H11	107.544
H10	C9	C12	109.566	H11	C9	C12	109.566
C12	C15	H16	110.757	C12	C15	H17	110.757
C12	C15	H18	110.901	H13	C12	H14	107.678
H13	C12	C15	110.217	H14	C12	C15	110.217
H16	C15	H17	107.545	H16	C15	H18	108.384
H17	C15	H18	108.384

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂O (Propane, 1-ethoxy-)

using model chemistry: MP3/6-31+G**

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 C5H12O (Propane, 1-ethoxy-)

using model chemistry: MP3/6-31+G**

States and conformations

All results from a given calculation for C₅H₁₂O (Propane, 1-ethoxy-)