CCCBDB calculation results Page

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

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-272.938148
Energy at 298.15K	-272.951319
Nuclear repulsion energy	246.421851

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 B3LYP/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3141	3019	46.05
2	A'	3128	3006	54.84
3	A'	3061	2943	28.57
4	A'	3051	2932	26.85
5	A'	3032	2915	44.80
6	A'	2988	2872	115.86
7	A'	2974	2858	28.58
8	A'	1544	1484	6.57
9	A'	1535	1475	6.48
10	A'	1527	1468	6.53
11	A'	1523	1464	2.01
12	A'	1519	1460	8.69
13	A'	1453	1397	0.71
14	A'	1438	1382	28.33
15	A'	1435	1379	4.29
16	A'	1395	1341	29.43
17	A'	1347	1295	5.49
18	A'	1174	1129	2.80
19	A'	1131	1087	30.17
20	A'	1109	1066	152.85
21	A'	1072	1030	0.93
22	A'	1020	981	17.58
23	A'	918	882	6.16
24	A'	864	830	8.60
25	A'	481	462	4.73
26	A'	390	375	1.37
27	A'	299	287	1.15
28	A'	134	129	0.94
29	A"	3153	3031	48.85
30	A"	3131	3009	104.17
31	A"	3101	2981	0.38
32	A"	3030	2912	75.53
33	A"	3020	2903	53.96
34	A"	1525	1466	12.12
35	A"	1503	1445	9.67
36	A"	1315	1264	0.00
37	A"	1292	1242	0.30
38	A"	1263	1214	1.29
39	A"	1192	1146	7.73
40	A"	1167	1122	1.62
41	A"	915	880	1.06
42	A"	839	806	4.16
43	A"	783	753	5.33
44	A"	236	226	1.06
45	A"	225	216	0.11
46	A"	139	134	6.58
47	A"	80	77	2.48
48	A"	63	61	0.35

Unscaled Zero Point Vibrational Energy (zpe) 36326.6 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 34917.1 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 B3LYP/LANL2DZ

A	B	C
0.51232	0.04090	0.03928

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.947	2.928	0.000
H2	1.871	3.522	0.000
H3	0.361	3.191	0.888
H4	0.361	3.191	-0.888
C5	1.266	1.434	0.000
H6	1.855	1.157	-0.893
H7	1.855	1.157	0.893
O8	0.000	0.708	0.000
C9	0.149	-0.742	0.000
H10	0.716	-1.063	-0.893
H11	0.716	-1.063	0.893
C12	-1.250	-1.361	0.000
H13	-1.794	-0.996	0.882
H14	-1.794	-0.996	-0.882
C15	-1.205	-2.904	0.000
H16	-0.684	-3.288	-0.888
H17	-0.684	-3.288	0.888
H18	-2.219	-3.325	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		1.0981	1.0961	1.0961	1.5275	2.1811	2.1811	2.4131	3.7554	4.0960	4.0960	4.8193	4.8668	4.8668	6.2163	6.4873	6.4873	7.0084
H2	1.0981		1.7826	1.7826	2.1731	2.5271	2.5271	3.3783	4.5977	4.8111	4.8111	5.7951	5.8834	5.8834	7.1238	7.3269	7.3269	7.9747
H3	1.0961	1.7826		1.7758	2.1670	3.0889	2.5240	2.6614	4.0375	4.6256	4.2689	4.9101	4.7091	5.0306	6.3555	6.7989	6.5628	7.0640
H4	1.0961	1.7826	1.7758		2.1670	2.5240	3.0889	2.6614	4.0375	4.2689	4.6256	4.9101	5.0306	4.7091	6.3555	6.5628	6.7989	7.0640
C5	1.5275	2.1731	2.1670	2.1670		1.1047	1.1047	1.4595	2.4459	2.7084	2.7084	3.7614	4.0059	4.0059	4.9928	5.1857	5.1857	5.8986
H6	2.1811	2.5271	3.0889	2.5240	1.1047		1.7852	2.1072	2.7044	2.4953	3.0685	4.0970	4.5936	4.2371	5.1632	5.1195	5.4204	6.1224
H7	2.1811	2.5271	2.5240	3.0889	1.1047	1.7852		2.1072	2.7044	3.0685	2.4953	4.0970	4.2371	4.5936	5.1632	5.4204	5.1195	6.1224
O8	2.4131	3.3783	2.6614	2.6614	1.4595	2.1072	2.1072		1.4578	2.1090	2.1090	2.4181	2.6268	2.6268	3.8081	4.1506	4.1506	4.6032
C9	3.7554	4.5977	4.0375	4.0375	2.4459	2.7044	2.7044	1.4578		1.1056	1.1056	1.5306	2.1488	2.1488	2.5515	2.8224	2.8224	3.5042
H10	4.0960	4.8111	4.6256	4.2689	2.7084	2.4953	3.0685	2.1090	1.1056		1.7865	2.1805	3.0748	2.5109	2.8072	2.6291	3.1758	3.8117
H11	4.0960	4.8111	4.2689	4.6256	2.7084	3.0685	2.4953	2.1090	1.1056	1.7865		2.1805	2.5109	3.0748	2.8072	3.1758	2.6291	3.8117
C12	4.8193	5.7951	4.9101	4.9101	3.7614	4.0970	4.0970	2.4181	1.5306	2.1805	2.1805		1.0981	1.0981	1.5433	2.1957	2.1957	2.1893
H13	4.8668	5.8834	4.7091	5.0306	4.0059	4.5936	4.2371	2.6268	2.1488	3.0748	2.5109	1.0981		1.7631	2.1824	3.1008	2.5462	2.5260
H14	4.8668	5.8834	5.0306	4.7091	4.0059	4.2371	4.5936	2.6268	2.1488	2.5109	3.0748	1.0981	1.7631		2.1824	2.5462	3.1008	2.5260
C15	6.2163	7.1238	6.3555	6.3555	4.9928	5.1632	5.1632	3.8081	2.5515	2.8072	2.8072	1.5433	2.1824	2.1824		1.0990	1.0990	1.0973
H16	6.4873	7.3269	6.7989	6.5628	5.1857	5.1195	5.4204	4.1506	2.8224	2.6291	3.1758	2.1957	3.1008	2.5462	1.0990		1.7763	1.7734
H17	6.4873	7.3269	6.5628	6.7989	5.1857	5.4204	5.1195	4.1506	2.8224	3.1758	2.6291	2.1957	2.5462	3.1008	1.0990	1.7763		1.7734
H18	7.0084	7.9747	7.0640	7.0640	5.8986	6.1224	6.1224	4.6032	3.5042	3.8117	3.8117	2.1893	2.5260	2.5260	1.0973	1.7734	1.7734

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	110.890	C1	C5	H7	110.890
C1	C5	O8	107.749	H2	C1	H3	108.669
H2	C1	H4	108.669	H2	C1	C5	110.649
H3	C1	H4	108.212	H3	C1	C5	110.290
H4	C1	C5	110.290	C5	O8	C9	113.942
H6	C5	H7	107.804	H6	C5	O8	109.755
H7	C5	O8	109.755	O8	C9	H10	109.960
O8	C9	H11	109.960	O8	C9	C12	107.999
C9	C12	H13	108.536	C9	C12	H14	108.536
C9	C12	C15	112.206	H10	C9	H11	107.784
H10	C9	C12	110.572	H11	C9	C12	110.572
C12	C15	H16	111.286	C12	C15	H17	111.286
C12	C15	H18	110.884	H13	C12	H14	106.800
H13	C12	C15	110.295	H14	C12	C15	110.295
H16	C15	H17	107.832	H16	C15	H18	107.693
H17	C15	H18	107.693

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.629
2	H	0.183
3	H	0.213
4	H	0.213
5	C	-0.160
6	H	0.169
7	H	0.169
8	O	-0.322
9	C	-0.175
10	H	0.164
11	H	0.164
12	C	-0.333
13	H	0.196
14	H	0.196
15	C	-0.641
16	H	0.192
17	H	0.192
18	H	0.208

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	1.380	-0.735	0.000	1.564
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.738	2.344	0.000
y	2.344	-37.959	0.000
z	0.000	0.000	-38.772

Traceless
	x	y	z
x	0.627	2.344	0.000
y	2.344	0.296	0.000
z	0.000	0.000	-0.923

Polar
3z²-r²	-1.847
x²-y²	0.221
xy	2.344
xz	0.000
yz	0.000

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

	x	y	z
x	8.168	1.145	0.000
y	1.145	10.128	0.000
z	0.000	0.000	7.320

<r²> (average value of r²) Å²

<r²>	294.101
(<r²>)^1/2	17.149

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

using model chemistry: B3LYP/LANL2DZ

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: B3LYP/LANL2DZ

States and conformations

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