CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/3-21G

	hartrees
Energy at 0K	-271.182385
Energy at 298.15K	-271.195759
HF Energy	-271.182385
Nuclear repulsion energy	248.456165

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 HSEh1PBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3045	19.67
2	A'	3147	3032	25.27
3	A'	3093	2980	16.56
4	A'	3082	2969	12.29
5	A'	3064	2952	21.76
6	A'	3004	2894	61.41
7	A'	2989	2879	21.73
8	A'	1597	1538	1.61
9	A'	1578	1521	7.59
10	A'	1568	1510	13.19
11	A'	1566	1508	0.93
12	A'	1553	1496	3.80
13	A'	1470	1416	1.28
14	A'	1457	1404	22.20
15	A'	1455	1401	6.70
16	A'	1399	1347	38.97
17	A'	1357	1307	9.75
18	A'	1187	1144	6.24
19	A'	1153	1110	110.79
20	A'	1123	1082	72.68
21	A'	1064	1025	0.75
22	A'	1025	987	5.16
23	A'	928	894	8.25
24	A'	892	859	7.17
25	A'	484	466	5.59
26	A'	400	385	1.71
27	A'	301	290	1.39
28	A'	135	130	0.59
29	A"	3168	3052	20.63
30	A"	3152	3036	44.19
31	A"	3122	3007	1.62
32	A"	3033	2921	51.26
33	A"	3021	2911	54.91
34	A"	1567	1509	11.58
35	A"	1546	1490	7.97
36	A"	1356	1306	0.03
37	A"	1326	1277	0.00
38	A"	1292	1245	0.85
39	A"	1214	1169	6.49
40	A"	1184	1140	1.57
41	A"	944	909	1.83
42	A"	866	835	2.59
43	A"	799	770	4.63
44	A"	249	240	0.41
45	A"	238	230	0.74
46	A"	153	148	4.09
47	A"	97	94	1.44
48	A"	66	63	0.92

Unscaled Zero Point Vibrational Energy (zpe) 36810.8 cm^-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 35459.9 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/3-21G

A	B	C
0.50999	0.04199	0.04027

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

Geometric Data calculated at HSEh1PBE/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.966	-2.880	0.000
H2	-1.887	-3.472	0.000
H3	-0.377	-3.129	0.887
H4	-0.377	-3.129	-0.887
C5	-1.277	-1.390	0.000
H6	-1.867	-1.116	-0.890
H7	-1.867	-1.116	0.890
O8	0.000	-0.706	0.000
C9	-0.146	0.734	0.000
H10	-0.701	1.075	-0.891
H11	-0.701	1.075	0.891
C12	1.259	1.322	0.000
H13	1.786	0.945	0.884
H14	1.786	0.945	-0.884
C15	1.224	2.854	0.000
H16	0.702	3.230	-0.888
H17	0.702	3.230	0.888
H18	2.237	3.271	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		1.0950	1.0938	1.0938	1.5218	2.1715	2.1715	2.3791	3.7056	4.0623	4.0623	4.7548	4.7948	4.7948	6.1382	6.3959	6.3959	6.9348
H2	1.0950		1.7849	1.7849	2.1691	2.5186	2.5186	3.3486	4.5519	4.7824	4.7824	5.7342	5.8129	5.8129	7.0499	7.2397	7.2397	7.9040
H3	1.0938	1.7849		1.7744	2.1499	3.0711	2.5049	2.6082	3.9704	4.5759	4.2165	4.8247	4.6134	4.9417	6.2573	6.6905	6.4507	6.9701
H4	1.0938	1.7849	1.7744		2.1499	2.5049	3.0711	2.6082	3.9704	4.2165	4.5759	4.8247	4.9417	4.6134	6.2573	6.4507	6.6905	6.9701
C5	1.5218	2.1691	2.1499	2.1499		1.1021	1.1021	1.4490	2.4065	2.6835	2.6835	3.7135	3.9525	3.9525	4.9267	5.1045	5.1045	5.8373
H6	2.1715	2.5186	3.0711	2.5049	1.1021		1.7795	2.1082	2.6783	2.4813	3.0539	4.0627	4.5540	4.1945	5.1093	5.0484	5.3522	6.0723
H7	2.1715	2.5186	2.5049	3.0711	1.1021	1.7795		2.1082	2.6783	3.0539	2.4813	4.0627	4.1945	4.5540	5.1093	5.3522	5.0484	6.0723
O8	2.3791	3.3486	2.6082	2.6082	1.4490	2.1082	2.1082		1.4470	2.1106	2.1106	2.3870	2.5882	2.5882	3.7647	4.0958	4.0958	4.5626
C9	3.7056	4.5519	3.9704	3.9704	2.4065	2.6783	2.6783	1.4470		1.1033	1.1033	1.5233	2.1353	2.1353	2.5245	2.7822	2.7822	3.4805
H10	4.0623	4.7824	4.5759	4.2165	2.6835	2.4813	3.0539	2.1106	1.1033		1.7811	2.1671	3.0580	2.4906	2.7686	2.5719	3.1270	3.7743
H11	4.0623	4.7824	4.2165	4.5759	2.6835	3.0539	2.4813	2.1106	1.1033	1.7811		2.1671	2.4906	3.0580	2.7686	3.1270	2.5719	3.7743
C12	4.7548	5.7342	4.8247	4.8247	3.7135	4.0627	4.0627	2.3870	1.5233	2.1671	2.1671		1.0958	1.0958	1.5328	2.1777	2.1777	2.1804
H13	4.7948	5.8129	4.6134	4.9417	3.9525	4.5540	4.1945	2.5882	2.1353	3.0580	2.4906	1.0958		1.7678	2.1775	3.0884	2.5296	2.5283
H14	4.7948	5.8129	4.9417	4.6134	3.9525	4.1945	4.5540	2.5882	2.1353	2.4906	3.0580	1.0958	1.7678		2.1775	2.5296	3.0884	2.5283
C15	6.1382	7.0499	6.2573	6.2573	4.9267	5.1093	5.1093	3.7647	2.5245	2.7686	2.7686	1.5328	2.1775	2.1775		1.0968	1.0968	1.0950
H16	6.3959	7.2397	6.6905	6.4507	5.1045	5.0484	5.3522	4.0958	2.7822	2.5719	3.1270	2.1777	3.0884	2.5296	1.0968		1.7760	1.7738
H17	6.3959	7.2397	6.4507	6.6905	5.1045	5.3522	5.0484	4.0958	2.7822	3.1270	2.5719	2.1777	2.5296	3.0884	1.0968	1.7760		1.7738
H18	6.9348	7.9040	6.9701	6.9701	5.8373	6.0723	6.0723	4.5626	3.4805	3.7743	3.7743	2.1804	2.5283	2.5283	1.0950	1.7738	1.7738

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	110.685	C1	C5	H7	110.685
C1	C5	O8	106.389	H2	C1	H3	109.265
H2	C1	H4	109.265	H2	C1	C5	110.921
H3	C1	H4	108.405	H3	C1	C5	109.471
H4	C1	C5	109.471	C5	O8	C9	112.397
H6	C5	H7	107.671	H6	C5	O8	110.722
H7	C5	O8	110.722	O8	C9	H10	110.985
O8	C9	H11	110.985	O8	C9	C12	106.923
C9	C12	H13	108.121	C9	C12	H14	108.121
C9	C12	C15	111.391	H10	C9	H11	107.641
H10	C9	C12	110.164	H11	C9	C12	110.164
C12	C15	H16	110.727	C12	C15	H17	110.727
C12	C15	H18	111.048	H13	C12	H14	107.531
H13	C12	C15	110.768	H14	C12	C15	110.768
H16	C15	H17	108.114	H16	C15	H18	108.055
H17	C15	H18	108.055

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: HSEh1PBE/3-21G

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C5H12O (Propane, 1-ethoxy-)

using model chemistry: HSEh1PBE/3-21G

States and conformations

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