CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G*

	hartrees
Energy at 0K	-272.820566
Energy at 298.15K	-272.833739
HF Energy	-272.820566
Nuclear repulsion energy	247.341119

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 BLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3045	3021	32.82
2	A'	3034	3009	39.62
3	A'	2979	2955	21.44
4	A'	2968	2944	44.66
5	A'	2964	2940	16.33
6	A'	2879	2855	101.71
7	A'	2861	2838	21.65
8	A'	1529	1517	0.08
9	A'	1510	1498	6.07
10	A'	1500	1488	2.51
11	A'	1493	1481	3.04
12	A'	1486	1474	2.03
13	A'	1426	1415	5.46
14	A'	1402	1391	3.44
15	A'	1394	1383	8.00
16	A'	1368	1357	45.02
17	A'	1309	1298	21.89
18	A'	1146	1137	10.91
19	A'	1103	1094	132.47
20	A'	1079	1070	90.60
21	A'	1023	1015	3.38
22	A'	990	982	10.21
23	A'	890	883	6.47
24	A'	866	859	7.54
25	A'	479	475	2.66
26	A'	393	390	0.78
27	A'	297	295	0.53
28	A'	135	134	0.39
29	A"	3050	3025	34.20
30	A"	3026	3001	71.26
31	A"	2997	2973	6.65
32	A"	2892	2869	61.66
33	A"	2883	2860	82.37
34	A"	1495	1483	5.40
35	A"	1477	1465	4.14
36	A"	1292	1282	0.09
37	A"	1271	1261	1.08
38	A"	1244	1234	1.16
39	A"	1182	1172	6.94
40	A"	1153	1144	0.52
41	A"	892	885	1.54
42	A"	814	807	0.55
43	A"	759	753	1.57
44	A"	250	248	0.75
45	A"	234	232	0.02
46	A"	150	149	2.95
47	A"	95	94	1.02
48	A"	67	67	0.32

Unscaled Zero Point Vibrational Energy (zpe) 35386.0 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 35099.3 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 BLYP/6-31G*

A	B	C
0.51581	0.04131	0.03969

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

Geometric Data calculated at BLYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.959	2.916	0.000
H2	1.902	3.489	0.000
H3	0.378	3.200	0.892
H4	0.378	3.200	-0.892
C5	1.245	1.411	0.000
H6	1.848	1.131	-0.893
H7	1.848	1.131	0.893
O8	0.000	0.708	0.000
C9	0.143	-0.713	0.000
H10	0.720	-1.046	-0.893
H11	0.720	-1.046	0.893
C12	-1.252	-1.356	0.000
H13	-1.804	-0.992	0.885
H14	-1.804	-0.992	-0.885
C15	-1.200	-2.898	0.000
H16	-0.674	-3.285	-0.891
H17	-0.674	-3.285	0.891
H18	-2.215	-3.330	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		1.1028	1.1022	1.1022	1.5317	2.1849	2.1849	2.4068	3.7198	4.0685	4.0685	4.8098	4.8673	4.8673	6.2019	6.4740	6.4740	7.0056
H2	1.1028		1.7890	1.7890	2.1787	2.5218	2.5218	3.3683	4.5550	4.7705	4.7705	5.7802	5.8815	5.8815	7.1000	7.3014	7.3014	7.9644
H3	1.1022	1.7890		1.7849	2.1792	3.1033	2.5384	2.6736	4.0209	4.6192	4.2602	4.9203	4.7262	5.0493	6.3621	6.8078	6.5701	7.0822
H4	1.1022	1.7890	1.7849		2.1792	2.5384	3.1033	2.6736	4.0209	4.2602	4.6192	4.9203	5.0493	4.7262	6.3621	6.5701	6.8078	7.0822
C5	1.5317	2.1787	2.1792	2.1792		1.1131	1.1131	1.4298	2.3932	2.6668	2.6668	3.7269	3.9820	3.9820	4.9546	5.1509	5.1509	5.8690
H6	2.1849	2.5218	3.1033	2.5384	1.1131		1.7854	2.0954	2.6652	2.4518	3.0331	4.0728	4.5830	4.2243	5.1302	5.0854	5.3890	6.0989
H7	2.1849	2.5218	2.5384	3.1033	1.1131	1.7854		2.0954	2.6652	3.0331	2.4518	4.0728	4.2243	4.5830	5.1302	5.3890	5.0854	6.0989
O8	2.4068	3.3683	2.6736	2.6736	1.4298	2.0954	2.0954		1.4291	2.0964	2.0964	2.4141	2.6324	2.6324	3.8009	4.1468	4.1468	4.6055
C9	3.7198	4.5550	4.0209	4.0209	2.3932	2.6652	2.6652	1.4291		1.1139	1.1139	1.5359	2.1572	2.1572	2.5647	2.8417	2.8417	3.5221
H10	4.0685	4.7705	4.6192	4.2602	2.6668	2.4518	3.0331	2.0964	1.1139		1.7859	2.1866	3.0879	2.5249	2.8132	2.6375	3.1840	3.8242
H11	4.0685	4.7705	4.2602	4.6192	2.6668	3.0331	2.4518	2.0964	1.1139	1.7859		2.1866	2.5249	3.0879	2.8132	3.1840	2.6375	3.8242
C12	4.8098	5.7802	4.9203	4.9203	3.7269	4.0728	4.0728	2.4141	1.5359	2.1866	2.1866		1.1047	1.1047	1.5431	2.2020	2.2020	2.1962
H13	4.8673	5.8815	4.7262	5.0493	3.9820	4.5830	4.2243	2.6324	2.1572	3.0879	2.5249	1.1047		1.7696	2.1865	3.1124	2.5564	2.5329
H14	4.8673	5.8815	5.0493	4.7262	3.9820	4.2243	4.5830	2.6324	2.1572	2.5249	3.0879	1.1047	1.7696		2.1865	2.5564	3.1124	2.5329
C15	6.2019	7.1000	6.3621	6.3621	4.9546	5.1302	5.1302	3.8009	2.5647	2.8132	2.8132	1.5431	2.1865	2.1865		1.1043	1.1043	1.1026
H16	6.4740	7.3014	6.8078	6.5701	5.1509	5.0854	5.3890	4.1468	2.8417	2.6375	3.1840	2.2020	3.1124	2.5564	1.1043		1.7812	1.7800
H17	6.4740	7.3014	6.5701	6.8078	5.1509	5.3890	5.0854	4.1468	2.8417	3.1840	2.6375	2.2020	2.5564	3.1124	1.1043	1.7812		1.7800
H18	7.0056	7.9644	7.0822	7.0822	5.8690	6.0989	6.0989	4.6055	3.5221	3.8242	3.8242	2.1962	2.5329	2.5329	1.1026	1.7800	1.7800

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	110.404	C1	C5	H7	110.404
C1	C5	O8	108.671	H2	C1	H3	108.452
H2	C1	H4	108.452	H2	C1	C5	110.524
H3	C1	H4	108.130	H3	C1	C5	110.602
H4	C1	C5	110.602	C5	O8	C9	113.672
H6	C5	H7	106.646	H6	C5	O8	110.357
H7	C5	O8	110.357	O8	C9	H10	110.443
O8	C9	H11	110.443	O8	C9	C12	108.961
C9	C12	H13	108.455	C9	C12	H14	108.455
C9	C12	C15	112.808	H10	C9	H11	106.578
H10	C9	C12	110.201	H11	C9	C12	110.201
C12	C15	H16	111.482	C12	C15	H17	111.482
C12	C15	H18	111.127	H13	C12	H14	106.436
H13	C12	C15	110.230	H14	C12	C15	110.230
H16	C15	H17	107.503	H16	C15	H18	107.519
H17	C15	H18	107.519

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.413
2	H	0.127
3	H	0.143
4	H	0.143
5	C	0.012
6	H	0.101
7	H	0.101
8	O	-0.436
9	C	0.013
10	H	0.098
11	H	0.098
12	C	-0.227
13	H	0.129
14	H	0.129
15	C	-0.411
16	H	0.130
17	H	0.130
18	H	0.134

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

	x	y	z	Total
	0.766	-0.455	0.000	0.891
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.751	1.839	0.000
y	1.839	-38.533	0.000
z	0.000	0.000	-39.507

Traceless
	x	y	z
x	0.269	1.839	0.000
y	1.839	0.596	0.000
z	0.000	0.000	-0.865

Polar
3z²-r²	-1.729
x²-y²	-0.218
xy	1.839
xz	0.000
yz	0.000

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

	x	y	z
x	8.771	1.222	0.000
y	1.222	10.668	0.000
z	0.000	0.000	7.911

<r²> (average value of r²) Å²

<r²>	292.187
(<r²>)^1/2	17.093

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

using model chemistry: BLYP/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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All results from a given calculation for C5H12O (Propane, 1-ethoxy-)

using model chemistry: BLYP/6-31G*

States and conformations

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