CCCBDB calculation results Page

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

Energy calculated at B3LYP/cc-pVDZ

	hartrees
Energy at 0K	-272.983763
Energy at 298.15K	-272.997089
Nuclear repulsion energy	249.238206

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3117	3023	27.11
2	A'	3104	3011	32.96
3	A'	3038	2947	21.08
4	A'	3034	2943	24.35
5	A'	3024	2933	32.06
6	A'	2948	2860	95.93
7	A'	2930	2842	22.31
8	A'	1512	1466	0.94
9	A'	1492	1447	6.72
10	A'	1482	1437	2.92
11	A'	1474	1429	1.41
12	A'	1467	1423	1.16
13	A'	1440	1397	4.36
14	A'	1400	1358	0.84
15	A'	1395	1353	33.31
16	A'	1374	1332	22.44
17	A'	1316	1276	19.12
18	A'	1173	1138	53.09
19	A'	1160	1125	193.31
20	A'	1109	1076	6.32
21	A'	1065	1033	5.36
22	A'	1035	1004	10.39
23	A'	911	883	4.86
24	A'	896	870	7.86
25	A'	491	476	3.03
26	A'	405	393	0.80
27	A'	304	295	0.52
28	A'	137	133	0.30
29	A"	3118	3024	28.20
30	A"	3094	3002	62.34
31	A"	3067	2975	5.32
32	A"	2970	2881	54.71
33	A"	2959	2870	80.71
34	A"	1472	1428	5.94
35	A"	1452	1408	5.38
36	A"	1301	1262	0.41
37	A"	1284	1246	1.98
38	A"	1252	1215	1.77
39	A"	1189	1153	7.83
40	A"	1161	1126	0.75
41	A"	898	871	1.73
42	A"	821	796	0.56
43	A"	770	747	1.69
44	A"	254	246	0.89
45	A"	240	232	0.05
46	A"	153	148	2.95
47	A"	92	89	0.96
48	A"	67	65	0.20

Unscaled Zero Point Vibrational Energy (zpe) 35920.9 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 34843.3 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/cc-pVDZ

A	B	C
0.52171	0.04205	0.04040

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

Geometric Data calculated at B3LYP/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.953	2.885	0.000
H2	1.894	3.458	0.000
H3	0.372	3.167	0.892
H4	0.372	3.167	-0.892
C5	1.236	1.393	0.000
H6	1.835	1.109	-0.892
H7	1.835	1.109	0.892
O8	0.000	0.702	0.000
C9	0.142	-0.706	0.000
H10	0.718	-1.037	-0.892
H11	0.718	-1.037	0.892
C12	-1.242	-1.338	0.000
H13	-1.792	-0.972	0.884
H14	-1.792	-0.972	-0.884
C15	-1.192	-2.867	0.000
H16	-0.667	-3.254	-0.890
H17	-0.667	-3.254	0.890
H18	-2.205	-3.299	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		1.1016	1.1015	1.1015	1.5184	2.1743	2.1743	2.3823	3.6810	4.0284	4.0284	4.7598	4.8157	4.8157	6.1390	6.4114	6.4114	6.9436
H2	1.1016		1.7881	1.7881	2.1675	2.5137	2.5137	3.3445	4.5173	4.7306	4.7306	5.7307	5.8302	5.8302	7.0378	7.2391	7.2391	7.9031
H3	1.1015	1.7881		1.7832	2.1658	3.0920	2.5259	2.6483	3.9811	4.5798	4.2183	4.8684	4.6705	4.9966	6.2972	6.7447	6.5052	7.0176
H4	1.1015	1.7881	1.7832		2.1658	2.5259	3.0920	2.6483	3.9811	4.2183	4.5798	4.8684	4.9966	4.6705	6.2972	6.5052	6.7447	7.0176
C5	1.5184	2.1675	2.1658	2.1658		1.1112	1.1112	1.4159	2.3664	2.6392	2.6392	3.6877	3.9421	3.9421	4.9032	5.0998	5.0998	5.8182
H6	2.1743	2.5137	3.0920	2.5259	1.1112		1.7833	2.0801	2.6365	2.4182	3.0048	4.0311	4.5425	4.1812	5.0756	5.0291	5.3353	6.0449
H7	2.1743	2.5137	2.5259	3.0920	1.1112	1.7833		2.0801	2.6365	3.0048	2.4182	4.0311	4.1812	4.5425	5.0756	5.3353	5.0291	6.0449
O8	2.3823	3.3445	2.6483	2.6483	1.4159	2.0801	2.0801		1.4144	2.0815	2.0815	2.3884	2.6063	2.6063	3.7625	4.1092	4.1092	4.5679
C9	3.6810	4.5173	3.9811	3.9811	2.3664	2.6365	2.6365	1.4144		1.1122	1.1122	1.5221	2.1433	2.1433	2.5400	2.8181	2.8181	3.4977
H10	4.0284	4.7306	4.5798	4.2183	2.6392	2.4182	3.0048	2.0815	1.1122		1.7839	2.1749	3.0757	2.5114	2.7921	2.6147	3.1641	3.8027
H11	4.0284	4.7306	4.2183	4.5798	2.6392	3.0048	2.4182	2.0815	1.1122	1.7839		2.1749	2.5114	3.0757	2.7921	3.1641	2.6147	3.8027
C12	4.7598	5.7307	4.8684	4.8684	3.6877	4.0311	4.0311	2.3884	1.5221	2.1749	2.1749		1.1037	1.1037	1.5295	2.1896	2.1896	2.1842
H13	4.8157	5.8302	4.6705	4.9966	3.9421	4.5425	4.1812	2.6063	2.1433	3.0757	2.5114	1.1037		1.7677	2.1758	3.1022	2.5452	2.5234
H14	4.8157	5.8302	4.9966	4.6705	3.9421	4.1812	4.5425	2.6063	2.1433	2.5114	3.0757	1.1037	1.7677		2.1758	2.5452	3.1022	2.5234
C15	6.1390	7.0378	6.2972	6.2972	4.9032	5.0756	5.0756	3.7625	2.5400	2.7921	2.7921	1.5295	2.1758	2.1758		1.1036	1.1036	1.1013
H16	6.4114	7.2391	6.7447	6.5052	5.0998	5.0291	5.3353	4.1092	2.8181	2.6147	3.1641	2.1896	3.1022	2.5452	1.1036		1.7797	1.7779
H17	6.4114	7.2391	6.5052	6.7447	5.0998	5.3353	5.0291	4.1092	2.8181	3.1641	2.6147	2.1896	2.5452	3.1022	1.1036	1.7797		1.7779
H18	6.9436	7.9031	7.0176	7.0176	5.8182	6.0449	6.0449	4.5679	3.4977	3.8027	3.8027	2.1842	2.5234	2.5234	1.1013	1.7779	1.7779

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	110.592	C1	C5	H7	110.592
C1	C5	O8	108.511	H2	C1	H3	108.515
H2	C1	H4	108.515	H2	C1	C5	110.636
H3	C1	H4	108.086	H3	C1	C5	110.506
H4	C1	C5	110.506	C5	O8	C9	113.459
H6	C5	H7	106.716	H6	C5	O8	110.216
H7	C5	O8	110.216	O8	C9	H10	110.366
O8	C9	H11	110.366	O8	C9	C12	108.793
C9	C12	H13	108.369	C9	C12	H14	108.369
C9	C12	C15	112.683	H10	C9	H11	106.640
H10	C9	C12	110.335	H11	C9	C12	110.335
C12	C15	H16	111.491	C12	C15	H17	111.491
C12	C15	H18	111.199	H13	C12	H14	106.408
H13	C12	C15	110.392	H14	C12	C15	110.392
H16	C15	H17	107.479	H16	C15	H18	107.484
H17	C15	H18	107.484

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.018
2	H	0.015
3	H	0.028
4	H	0.028
5	C	0.117
6	H	-0.004
7	H	-0.004
8	O	-0.325
9	C	0.161
10	H	-0.008
11	H	-0.008
12	C	-0.037
13	H	0.014
14	H	0.014
15	C	-0.030
16	H	0.019
17	H	0.019
18	H	0.018

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

	x	y	z	Total
	0.781	-0.435	0.000	0.894
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.021	1.776	0.000
y	1.776	-38.987	0.000
z	0.000	0.000	-39.689

Traceless
	x	y	z
x	0.317	1.776	0.000
y	1.776	0.368	0.000
z	0.000	0.000	-0.684

Polar
3z²-r²	-1.369
x²-y²	-0.034
xy	1.776
xz	0.000
yz	0.000

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

	x	y	z
x	9.058	1.117	0.000
y	1.117	10.994	0.000
z	0.000	0.000	8.183

<r²> (average value of r²) Å²

<r²>	287.894
(<r²>)^1/2	16.967

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

using model chemistry: B3LYP/cc-pVDZ

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/cc-pVDZ

States and conformations

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