CCCBDB calculation results Page

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

Energy calculated at BLYP/6-311G**

	hartrees
Energy at 0K	-272.906723
Energy at 298.15K	-272.919859
Nuclear repulsion energy	247.422566

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3025	3013	34.61
2	A'	3015	3004	41.31
3	A'	2963	2951	24.14
4	A'	2958	2946	37.75
5	A'	2950	2938	24.77
6	A'	2871	2860	105.06
7	A'	2854	2843	24.96
8	A'	1497	1491	1.35
9	A'	1483	1477	5.12
10	A'	1472	1467	3.37
11	A'	1467	1461	2.43
12	A'	1461	1455	2.54
13	A'	1406	1400	4.28
14	A'	1378	1373	7.96
15	A'	1371	1365	9.25
16	A'	1349	1344	29.77
17	A'	1296	1290	10.08
18	A'	1133	1129	6.91
19	A'	1084	1080	61.60
20	A'	1059	1055	172.84
21	A'	1011	1007	3.11
22	A'	976	972	11.87
23	A'	883	880	7.44
24	A'	853	850	9.46
25	A'	477	476	3.14
26	A'	389	387	0.81
27	A'	296	295	0.57
28	A'	134	134	0.30
29	A"	3030	3018	36.65
30	A"	3009	2997	76.77
31	A"	2982	2970	2.79
32	A"	2886	2874	53.64
33	A"	2876	2865	83.71
34	A"	1469	1463	7.08
35	A"	1447	1441	6.46
36	A"	1280	1275	0.36
37	A"	1259	1254	1.59
38	A"	1230	1225	1.17
39	A"	1165	1160	7.29
40	A"	1138	1134	0.49
41	A"	885	882	1.60
42	A"	808	805	0.45
43	A"	755	752	1.57
44	A"	241	240	0.85
45	A"	226	225	0.04
46	A"	143	143	3.14
47	A"	88	88	1.15
48	A"	64	64	0.20

Unscaled Zero Point Vibrational Energy (zpe) 35044.6 cm^-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 34907.9 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 BLYP/6-311G**

A	B	C
0.51722	0.04127	0.03966

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

Geometric Data calculated at BLYP/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.970	2.908	0.000
H2	1.910	3.480	0.000
H3	0.391	3.189	0.890
H4	0.391	3.189	-0.890
C5	1.256	1.406	0.000
H6	1.848	1.122	-0.893
H7	1.848	1.122	0.893
O8	0.000	0.709	0.000
C9	0.143	-0.718	0.000
H10	0.714	-1.045	-0.893
H11	0.714	-1.045	0.893
C12	-1.255	-1.348	0.000
H13	-1.800	-0.981	0.883
H14	-1.800	-0.981	-0.883
C15	-1.215	-2.890	0.000
H16	-0.694	-3.279	-0.889
H17	-0.694	-3.279	0.889
H18	-2.230	-3.310	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		1.0998	1.0988	1.0988	1.5289	2.1819	2.1819	2.4034	3.7199	4.0613	4.0613	4.8029	4.8558	4.8558	6.1967	6.4690	6.4690	6.9940
H2	1.0998		1.7849	1.7849	2.1740	2.5222	2.5222	3.3649	4.5548	4.7648	4.7648	5.7726	5.8685	5.8685	7.0952	7.2978	7.2978	7.9529
H3	1.0988	1.7849		1.7808	2.1722	3.0948	2.5294	2.6632	4.0150	4.6058	4.2464	4.9075	4.7100	5.0328	6.3503	6.7955	6.5585	7.0641
H4	1.0988	1.7849	1.7808		2.1722	2.5294	3.0948	2.6632	4.0150	4.2464	4.6058	4.9075	5.0328	4.7100	6.3503	6.5585	6.7955	7.0641
C5	1.5289	2.1740	2.1722	2.1722		1.1087	1.1087	1.4365	2.3986	2.6650	2.6650	3.7270	3.9771	3.9771	4.9565	5.1527	5.1527	5.8654
H6	2.1819	2.5222	3.0948	2.5294	1.1087		1.7858	2.0938	2.6629	2.4457	3.0286	4.0652	4.5700	4.2108	5.1260	5.0828	5.3860	6.0891
H7	2.1819	2.5222	2.5294	3.0948	1.1087	1.7858		2.0938	2.6629	3.0286	2.4457	4.0652	4.2108	4.5700	5.1260	5.3860	5.0828	6.0891
O8	2.4034	3.3649	2.6632	2.6632	1.4365	2.0938	2.0938		1.4350	2.0947	2.0947	2.4099	2.6223	2.6223	3.7992	4.1452	4.1452	4.5971
C9	3.7199	4.5548	4.0150	4.0150	2.3986	2.6629	2.6629	1.4350		1.1097	1.1097	1.5330	2.1504	2.1504	2.5615	2.8372	2.8372	3.5145
H10	4.0613	4.7648	4.6058	4.2464	2.6650	2.4457	3.0286	2.0947	1.1097		1.7868	2.1833	3.0793	2.5153	2.8150	2.6412	3.1862	3.8211
H11	4.0613	4.7648	4.2464	4.6058	2.6650	3.0286	2.4457	2.0947	1.1097	1.7868		2.1833	2.5153	3.0793	2.8150	3.1862	2.6412	3.8211
C12	4.8029	5.7726	4.9075	4.9075	3.7270	4.0652	4.0652	2.4099	1.5330	2.1833	2.1833		1.1010	1.1010	1.5427	2.1985	2.1985	2.1915
H13	4.8558	5.8685	4.7100	5.0328	3.9771	4.5700	4.2108	2.6223	2.1504	3.0793	2.5153	1.1010		1.7661	2.1838	3.1057	2.5507	2.5283
H14	4.8558	5.8685	5.0328	4.7100	3.9771	4.2108	4.5700	2.6223	2.1504	2.5153	3.0793	1.1010	1.7661		2.1838	2.5507	3.1057	2.5283
C15	6.1967	7.0952	6.3503	6.3503	4.9565	5.1260	5.1260	3.7992	2.5615	2.8150	2.8150	1.5427	2.1838	2.1838		1.1009	1.1009	1.0991
H16	6.4690	7.2978	6.7955	6.5585	5.1527	5.0828	5.3860	4.1452	2.8372	2.6412	3.1862	2.1985	3.1057	2.5507	1.1009		1.7775	1.7749
H17	6.4690	7.2978	6.5585	6.7955	5.1527	5.3860	5.0828	4.1452	2.8372	3.1862	2.6412	2.1985	2.5507	3.1057	1.1009	1.7775		1.7749
H18	6.9940	7.9529	7.0641	7.0641	5.8654	6.0891	6.0891	4.5971	3.5145	3.8211	3.8211	2.1915	2.5283	2.5283	1.0991	1.7749	1.7749

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	110.619	C1	C5	H7	110.619
C1	C5	O8	108.248	H2	C1	H3	108.547
H2	C1	H4	108.547	H2	C1	C5	110.525
H3	C1	H4	108.261	H3	C1	C5	110.446
H4	C1	C5	110.446	C5	O8	C9	113.297
H6	C5	H7	107.292	H6	C5	O8	110.034
H7	C5	O8	110.034	O8	C9	H10	110.148
O8	C9	H11	110.148	O8	C9	C12	108.528
C9	C12	H13	108.336	C9	C12	H14	108.336
C9	C12	C15	112.773	H10	C9	H11	107.240
H10	C9	C12	110.389	H11	C9	C12	110.389
C12	C15	H16	111.436	C12	C15	H17	111.436
C12	C15	H18	110.988	H13	C12	H14	106.645
H13	C12	C15	110.267	H14	C12	C15	110.267
H16	C15	H17	107.662	H16	C15	H18	107.563
H17	C15	H18	107.563

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.291
2	H	0.096
3	H	0.108
4	H	0.108
5	C	-0.011
6	H	0.081
7	H	0.081
8	O	-0.348
9	C	0.018
10	H	0.078
11	H	0.078
12	C	-0.222
13	H	0.108
14	H	0.108
15	C	-0.299
16	H	0.100
17	H	0.100
18	H	0.107

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

	x	y	z	Total
	0.848	-0.478	0.000	0.973
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.678	1.917	0.000
y	1.917	-39.748	0.000
z	0.000	0.000	-40.344

Traceless
	x	y	z
x	0.368	1.917	0.000
y	1.917	0.263	0.000
z	0.000	0.000	-0.631

Polar
3z²-r²	-1.262
x²-y²	0.070
xy	1.917
xz	0.000
yz	0.000

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

	x	y	z
x	9.701	1.267	0.000
y	1.267	11.878	0.000
z	0.000	0.000	8.652

<r²> (average value of r²) Å²

<r²>	292.919
(<r²>)^1/2	17.115

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

using model chemistry: BLYP/6-311G**

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/6-311G**

States and conformations

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