CCCBDB calculation results Page

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

Energy calculated at BLYP/STO-3G

	hartrees
Energy at 0K	-269.400821
Energy at 298.15K	-269.413489
Nuclear repulsion energy	242.278407

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3376	3124	2.24
2	A'	3372	3120	3.45
3	A'	3239	2996	4.72
4	A'	3214	2973	1.65
5	A'	3210	2970	3.85
6	A'	3104	2872	30.76
7	A'	3099	2867	15.02
8	A'	1654	1530	2.49
9	A'	1650	1526	0.63
10	A'	1638	1516	0.88
11	A'	1627	1506	3.99
12	A'	1619	1498	4.00
13	A'	1530	1415	0.24
14	A'	1520	1406	0.69
15	A'	1481	1370	0.79
16	A'	1435	1327	21.30
17	A'	1372	1269	61.56
18	A'	1207	1117	1.33
19	A'	1161	1075	17.22
20	A'	1099	1016	21.92
21	A'	1079	999	1.30
22	A'	1038	960	1.51
23	A'	949	878	3.91
24	A'	914	846	0.04
25	A'	480	444	0.62
26	A'	396	366	0.60
27	A'	298	276	0.25
28	A'	137	127	0.36
29	A"	3381	3128	2.81
30	A"	3373	3121	6.14
31	A"	3339	3090	2.37
32	A"	3195	2956	0.24
33	A"	3189	2950	49.14
34	A"	1645	1522	3.59
35	A"	1631	1509	2.50
36	A"	1367	1265	0.12
37	A"	1319	1220	0.07
38	A"	1306	1208	0.57
39	A"	1187	1098	5.12
40	A"	1167	1080	2.14
41	A"	941	871	1.39
42	A"	851	787	1.89
43	A"	787	728	3.47
44	A"	219	202	0.05
45	A"	194	180	0.33
46	A"	137	127	1.83
47	A"	100	92	1.23
48	A"	62	57	0.08

Unscaled Zero Point Vibrational Energy (zpe) 38142.6 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 35289.5 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/STO-3G

A	B	C
0.49561	0.03973	0.03815

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

Geometric Data calculated at BLYP/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.567	-2.722	0.000
H2	-2.625	-3.053	0.000
H3	-1.066	-3.132	0.900
H4	-1.066	-3.132	-0.900
C5	-1.495	-1.155	0.000
H6	-2.025	-0.747	-0.905
H7	-2.025	-0.747	0.905
O8	-0.049	-0.774	0.000
C9	0.000	0.720	0.000
H10	-0.513	1.148	-0.905
H11	-0.513	1.148	0.905
C12	1.519	1.137	0.000
H13	2.011	0.701	0.897
H14	2.011	0.701	-0.897
C15	1.702	2.696	0.000
H16	1.234	3.146	-0.899
H17	1.234	3.146	0.899
H18	2.779	2.957	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		1.1089	1.1083	1.1083	1.5695	2.2203	2.2203	2.4697	3.7823	4.1117	4.1117	4.9418	5.0326	5.0326	6.3275	6.5645	6.5645	7.1515
H2	1.1089		1.8018	1.8018	2.2097	2.5488	2.5488	3.4396	4.5968	4.7881	4.7881	5.8938	6.0329	6.0329	7.1952	7.3576	7.3576	8.0828
H3	1.1083	1.8018		1.8000	2.2143	3.1405	2.5700	2.7208	4.0968	4.6773	4.3149	5.0714	4.9155	5.2335	6.5138	6.9238	6.6860	7.2575
H4	1.1083	1.8018	1.8000		2.2143	2.5700	3.1405	2.7208	4.0968	4.3149	4.6773	5.0714	5.2335	4.9155	6.5138	6.6860	6.9238	7.2575
C5	1.5695	2.2097	2.2143	2.2143		1.1251	1.1251	1.4950	2.3978	2.6613	2.6613	3.7865	4.0670	4.0670	5.0042	5.1722	5.1722	5.9307
H6	2.2203	2.5488	3.1405	2.5700	1.1251		1.8099	2.1734	2.6596	2.4240	3.0253	4.1150	4.6513	4.2882	5.1539	5.0776	5.3885	6.1337
H7	2.2203	2.5488	2.5700	3.1405	1.1251	1.8099		2.1734	2.6596	3.0253	2.4240	4.1150	4.2882	4.6513	5.1539	5.3885	5.0776	6.1337
O8	2.4697	3.4396	2.7208	2.7208	1.4950	2.1734	2.1734		1.4951	2.1744	2.1744	2.4725	2.6880	2.6880	3.8864	4.2216	4.2216	4.6820
C9	3.7823	4.5968	4.0968	4.0968	2.3978	2.6596	2.6596	1.4951		1.1250	1.1250	1.5755	2.2021	2.2021	2.6074	2.8664	2.8664	3.5676
H10	4.1117	4.7881	4.6773	4.3149	2.6613	2.4240	3.0253	2.1744	1.1250		1.8104	2.2252	3.1336	2.5637	2.8501	2.6549	3.2098	3.8646
H11	4.1117	4.7881	4.3149	4.6773	2.6613	3.0253	2.4240	2.1744	1.1250	1.8104		2.2252	2.5637	3.1336	2.8501	3.2098	2.6549	3.8646
C12	4.9418	5.8938	5.0714	5.0714	3.7865	4.1150	4.1150	2.4725	1.5755	2.2252	2.2252		1.1119	1.1119	1.5688	2.2189	2.2189	2.2134
H13	5.0326	6.0329	4.9155	5.2335	4.0670	4.6513	4.2882	2.6880	2.2021	3.1336	2.5637	1.1119		1.7935	2.2083	3.1311	2.5652	2.5462
H14	5.0326	6.0329	5.2335	4.9155	4.0670	4.2882	4.6513	2.6880	2.2021	2.5637	3.1336	1.1119	1.7935		2.2083	2.5652	3.1311	2.5462
C15	6.3275	7.1952	6.5138	6.5138	5.0042	5.1539	5.1539	3.8864	2.6074	2.8501	2.8501	1.5688	2.2083	2.2083		1.1088	1.1088	1.1086
H16	6.5645	7.3576	6.9238	6.6860	5.1722	5.0776	5.3885	4.2216	2.8664	2.6549	3.2098	2.2189	3.1311	2.5652	1.1088		1.7976	1.7972
H17	6.5645	7.3576	6.6860	6.9238	5.1722	5.3885	5.0776	4.2216	2.8664	3.2098	2.6549	2.2189	2.5652	3.1311	1.1088	1.7976		1.7972
H18	7.1515	8.0828	7.2575	7.2575	5.9307	6.1337	6.1337	4.6820	3.5676	3.8646	3.8646	2.2134	2.5462	2.5462	1.1086	1.7972	1.7972

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	109.873	C1	C5	H7	109.873
C1	C5	O8	107.370	H2	C1	H3	108.720
H2	C1	H4	108.720	H2	C1	C5	109.987
H3	C1	H4	108.600	H3	C1	C5	110.384
H4	C1	C5	110.384	C5	O8	C9	106.627
H6	C5	H7	107.094	H6	C5	O8	111.321
H7	C5	O8	111.321	O8	C9	H10	111.392
O8	C9	H11	111.392	O8	C9	C12	107.237
C9	C12	H13	108.828	C9	C12	H14	108.828
C9	C12	C15	112.039	H10	C9	H11	107.142
H10	C9	C12	109.845	H11	C9	C12	109.845
C12	C15	H16	110.761	C12	C15	H17	110.761
C12	C15	H18	110.334	H13	C12	H14	107.517
H13	C12	C15	109.757	H14	C12	C15	109.757
H16	C15	H17	108.314	H16	C15	H18	108.293
H17	C15	H18	108.293

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.216
2	H	0.074
3	H	0.077
4	H	0.077
5	C	-0.046
6	H	0.060
7	H	0.060
8	O	-0.175
9	C	-0.048
10	H	0.058
11	H	0.058
12	C	-0.129
13	H	0.073
14	H	0.073
15	C	-0.212
16	H	0.070
17	H	0.070
18	H	0.073

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

	x	y	z	Total
	-0.714	0.612	0.000	0.940
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.395	1.329	0.000
y	1.329	-36.415	0.000
z	0.000	0.000	-36.623

Traceless
	x	y	z
x	1.124	1.329	0.000
y	1.329	-0.405	0.000
z	0.000	0.000	-0.718

Polar
3z²-r²	-1.437
x²-y²	1.019
xy	1.329
xz	0.000
yz	0.000

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

	x	y	z
x	5.107	1.118	0.000
y	1.118	5.752	0.000
z	0.000	0.000	4.030

<r²> (average value of r²) Å²

<r²>	300.773
(<r²>)^1/2	17.343

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

using model chemistry: BLYP/STO-3G

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/STO-3G

States and conformations

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