CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-272.635111
Energy at 298.15K
HF Energy	-272.361238
Nuclear repulsion energy	249.956567

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3168	3007	28.00
2	A'	3158	2998	33.48
3	A'	3092	2935	19.63
4	A'	3090	2933	23.78
5	A'	3078	2921	26.20
6	A'	3011	2858	83.17
7	A'	2995	2843	21.97
8	A'	1588	1508	0.14
9	A'	1570	1490	6.86
10	A'	1558	1479	3.45
11	A'	1551	1472	2.54
12	A'	1544	1466	1.16
13	A'	1492	1416	4.43
14	A'	1461	1387	1.37
15	A'	1455	1381	25.66
16	A'	1427	1355	38.34
17	A'	1362	1293	17.22
18	A'	1203	1142	26.40
19	A'	1179	1119	190.94
20	A'	1140	1082	8.01
21	A'	1083	1028	4.70
22	A'	1051	997	9.93
23	A'	931	883	6.24
24	A'	914	868	6.69
25	A'	499	473	3.26
26	A'	411	390	0.94
27	A'	310	294	0.66
28	A'	141	134	0.42
29	A"	3176	3015	28.00
30	A"	3151	2991	63.25
31	A"	3127	2968	3.08
32	A"	3039	2884	57.66
33	A"	3027	2873	66.51
34	A"	1552	1474	6.43
35	A"	1535	1457	4.62
36	A"	1346	1277	0.15
37	A"	1326	1258	1.39
38	A"	1298	1232	1.27
39	A"	1233	1171	8.14
40	A"	1204	1143	0.57
41	A"	925	878	1.59
42	A"	842	799	0.44
43	A"	783	744	1.31
44	A"	263	249	0.96
45	A"	242	230	0.00
46	A"	157	149	3.60
47	A"	95	90	1.21
48	A"	70	66	0.29

Unscaled Zero Point Vibrational Energy (zpe) 36924.6 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 35048.8 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 B2PLYP/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.984	2.869	0.000
H2	1.925	3.425	0.000
H3	0.410	3.152	0.886
H4	0.410	3.152	-0.886
C5	1.248	1.375	0.000
H6	1.835	1.085	-0.886
H7	1.835	1.085	0.886
O8	0.000	0.704	0.000
C9	0.133	-0.706	0.000
H10	0.700	-1.036	-0.886
H11	0.700	-1.036	0.886
C12	-1.255	-1.323	0.000
H13	-1.796	-0.957	0.879
H14	-1.796	-0.957	-0.879
C15	-1.213	-2.851	0.000
H16	-0.693	-3.234	-0.884
H17	-0.693	-3.234	0.884
H18	-2.221	-3.272	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		1.0936	1.0924	1.0924	1.5169	2.1663	2.1663	2.3773	3.6740	4.0138	4.0138	4.7520	4.8098	4.8098	6.1269	6.3899	6.3899	6.9268
H2	1.0936		1.7756	1.7756	2.1590	2.5044	2.5044	3.3330	4.5027	4.7103	4.7103	5.7148	5.8158	5.8158	7.0169	7.2095	7.2095	7.8770
H3	1.0924	1.7756		1.7711	2.1553	3.0730	2.5110	2.6354	3.9680	4.5567	4.1981	4.8564	4.6642	4.9866	6.2816	6.7178	6.4806	6.9988
H4	1.0924	1.7756	1.7711		2.1553	2.5110	3.0730	2.6354	3.9680	4.1981	4.5567	4.8564	4.9866	4.6642	6.2816	6.4806	6.7178	6.9988
C5	1.5169	2.1590	2.1553	2.1553		1.1015	1.1015	1.4172	2.3606	2.6265	2.6265	3.6807	3.9346	3.9346	4.8905	5.0785	5.0785	5.7997
H6	2.1663	2.5044	3.0730	2.5110	1.1015		1.7719	2.0728	2.6239	2.4049	2.9874	4.0163	4.5241	4.1658	5.0559	5.0037	5.3075	6.0182
H7	2.1663	2.5044	2.5110	3.0730	1.1015	1.7719		2.0728	2.6239	2.9874	2.4049	4.0163	4.1658	4.5241	5.0559	5.3075	5.0037	6.0182
O8	2.3773	3.3330	2.6354	2.6354	1.4172	2.0728	2.0728		1.4163	2.0745	2.0745	2.3844	2.5997	2.5997	3.7565	4.0951	4.0951	4.5548
C9	3.6740	4.5027	3.9680	3.9680	2.3606	2.6239	2.6239	1.4163		1.1026	1.1026	1.5198	2.1353	2.1353	2.5328	2.8027	2.8027	3.4831
H10	4.0138	4.7103	4.5567	4.1981	2.6265	2.4049	2.9874	2.0745	1.1026		1.7727	2.1661	3.0584	2.4978	2.7820	2.6021	3.1472	3.7844
H11	4.0138	4.7103	4.1981	4.5567	2.6265	2.9874	2.4049	2.0745	1.1026	1.7727		2.1661	2.4978	3.0584	2.7820	3.1472	2.6021	3.7844
C12	4.7520	5.7148	4.8564	4.8564	3.6807	4.0163	4.0163	2.3844	1.5198	2.1661	2.1661		1.0947	1.0947	1.5288	2.1794	2.1794	2.1755
H13	4.8098	5.8158	4.6642	4.9866	3.9346	4.5241	4.1658	2.5997	2.1353	3.0584	2.4978	1.0947		1.7571	2.1681	3.0837	2.5304	2.5125
H14	4.8098	5.8158	4.9866	4.6642	3.9346	4.1658	4.5241	2.5997	2.1353	2.4978	3.0584	1.0947	1.7571		2.1681	2.5304	3.0837	2.5125
C15	6.1269	7.0169	6.2816	6.2816	4.8905	5.0559	5.0559	3.7565	2.5328	2.7820	2.7820	1.5288	2.1681	2.1681		1.0947	1.0947	1.0930
H16	6.3899	7.2095	6.7178	6.4806	5.0785	5.0037	5.3075	4.0951	2.8027	2.6021	3.1472	2.1794	3.0837	2.5304	1.0947		1.7678	1.7663
H17	6.3899	7.2095	6.4806	6.7178	5.0785	5.3075	5.0037	4.0951	2.8027	3.1472	2.6021	2.1794	2.5304	3.0837	1.0947	1.7678		1.7663
H18	6.9268	7.8770	6.9988	6.9988	5.7997	6.0182	6.0182	4.5548	3.4831	3.7844	3.7844	2.1755	2.5125	2.5125	1.0930	1.7663	1.7663

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	110.652	C1	C5	H7	110.652
C1	C5	O8	108.193	H2	C1	H3	108.636
H2	C1	H4	108.636	H2	C1	C5	110.543
H3	C1	H4	108.321	H3	C1	C5	110.322
H4	C1	C5	110.322	C5	O8	C9	112.841
H6	C5	H7	107.089	H6	C5	O8	110.132
H7	C5	O8	110.132	O8	C9	H10	110.275
O8	C9	H11	110.275	O8	C9	C12	108.548
C9	C12	H13	108.414	C9	C12	H14	108.414
C9	C12	C15	112.356	H10	C9	H11	107.006
H10	C9	C12	110.369	H11	C9	C12	110.369
C12	C15	H16	111.272	C12	C15	H17	111.272
C12	C15	H18	111.058	H13	C12	H14	106.744
H13	C12	C15	110.361	H14	C12	C15	110.361
H16	C15	H17	107.699	H16	C15	H18	107.682
H17	C15	H18	107.682

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.470
2	H	0.148
3	H	0.165
4	H	0.165
5	C	0.007
6	H	0.127
7	H	0.127
8	O	-0.544
9	C	0.017
10	H	0.123
11	H	0.123
12	C	-0.289
13	H	0.158
14	H	0.158
15	C	-0.473
16	H	0.151
17	H	0.151
18	H	0.158

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	8.343	1.029	0.000
y	1.029	9.912	0.000
z	0.000	0.000	7.648

<r²> (average value of r²) Å²

<r²>	286.263
(<r²>)^1/2	16.919

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

using model chemistry: B2PLYP/6-31G*

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: B2PLYP/6-31G*

States and conformations

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