CCCBDB calculation results Page

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

Energy calculated at BLYP/3-21G

	hartrees
Energy at 0K	-271.334823
Energy at 298.15K	-271.347936
Nuclear repulsion energy	245.178911

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3052	3036	27.49
2	A'	3036	3019	35.54
3	A'	2989	2973	31.85
4	A'	2989	2972	5.44
5	A'	2970	2954	25.62
6	A'	2895	2879	80.52
7	A'	2879	2863	20.86
8	A'	1560	1552	0.22
9	A'	1545	1536	5.46
10	A'	1536	1527	7.07
11	A'	1532	1524	4.13
12	A'	1521	1513	4.06
13	A'	1427	1419	2.28
14	A'	1417	1409	6.15
15	A'	1411	1403	6.67
16	A'	1352	1344	39.08
17	A'	1315	1308	25.30
18	A'	1137	1131	1.84
19	A'	1099	1093	29.77
20	A'	1024	1018	145.70
21	A'	996	990	3.27
22	A'	956	950	5.70
23	A'	886	881	7.26
24	A'	833	828	8.17
25	A'	463	460	4.31
26	A'	380	378	1.49
27	A'	289	287	1.00
28	A'	129	128	0.46
29	A"	3059	3043	29.97
30	A"	3040	3023	63.06
31	A"	3011	2994	0.42
32	A"	2911	2895	73.76
33	A"	2903	2887	53.85
34	A"	1534	1526	7.78
35	A"	1515	1507	5.67
36	A"	1317	1310	0.02
37	A"	1281	1274	0.07
38	A"	1250	1243	0.23
39	A"	1170	1164	4.60
40	A"	1138	1132	1.01
41	A"	917	912	1.55
42	A"	844	839	1.56
43	A"	778	774	3.42
44	A"	237	235	0.23
45	A"	225	224	0.75
46	A"	143	142	3.34
47	A"	93	92	1.22
48	A"	61	60	0.80

Unscaled Zero Point Vibrational Energy (zpe) 35521.1 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 35325.8 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/3-21G

A	B	C
0.49794	0.04080	0.03912

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

Geometric Data calculated at BLYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.981	2.919	0.000
H2	1.909	3.514	0.000
H3	0.389	3.170	0.894
H4	0.389	3.170	-0.894
C5	1.303	1.411	0.000
H6	1.898	1.139	-0.897
H7	1.898	1.139	0.897
O8	0.000	0.716	0.000
C9	0.155	-0.751	0.000
H10	0.712	-1.094	-0.897
H11	0.712	-1.094	0.897
C12	-1.272	-1.339	0.000
H13	-1.800	-0.957	0.890
H14	-1.800	-0.957	-0.890
C15	-1.258	-2.892	0.000
H16	-0.738	-3.279	-0.894
H17	-0.738	-3.279	0.894
H18	-2.284	-3.293	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		1.1020	1.1009	1.1009	1.5414	2.1937	2.1937	2.4114	3.7615	4.1209	4.1209	4.8177	4.8532	4.8532	6.2277	6.4935	6.4935	7.0182
H2	1.1020		1.7964	1.7964	2.1880	2.5385	2.5385	3.3868	4.6111	4.8444	4.8444	5.8027	5.8771	5.8771	7.1460	7.3446	7.3446	7.9948
H3	1.1009	1.7964		1.7872	2.1735	3.0990	2.5297	2.6399	4.0276	4.6358	4.2758	4.8876	4.6717	5.0005	6.3449	6.7858	6.5461	7.0508
H4	1.1009	1.7964	1.7872		2.1735	2.5297	3.0990	2.6399	4.0276	4.2758	4.6358	4.8876	5.0005	4.6717	6.3449	6.5461	6.7858	7.0508
C5	1.5414	2.1880	2.1735	2.1735		1.1100	1.1100	1.4765	2.4479	2.7260	2.7260	3.7678	4.0038	4.0038	5.0077	5.1924	5.1924	5.9160
H6	2.1937	2.5385	3.0990	2.5297	1.1100		1.7932	2.1409	2.7223	2.5279	3.0998	4.1222	4.6107	4.2506	5.1970	5.1440	5.4467	6.1590
H7	2.1937	2.5385	2.5297	3.0990	1.1100	1.7932		2.1409	2.7223	3.0998	2.5279	4.1222	4.2506	4.6107	5.1970	5.4467	5.1440	6.1590
O8	2.4114	3.3868	2.6399	2.6399	1.4765	2.1409	2.1409		1.4750	2.1424	2.1424	2.4173	2.6140	2.6140	3.8214	4.1597	4.1597	4.6144
C9	3.7615	4.6111	4.0276	4.0276	2.4479	2.7223	2.7223	1.4750		1.1109	1.1109	1.5436	2.1579	2.1579	2.5654	2.8262	2.8262	3.5232
H10	4.1209	4.8444	4.6358	4.2758	2.7260	2.5279	3.0998	2.1424	1.1109		1.7948	2.1918	3.0863	2.5163	2.8141	2.6223	3.1757	3.8237
H11	4.1209	4.8444	4.2758	4.6358	2.7260	3.0998	2.5279	2.1424	1.1109	1.7948		2.1918	2.5163	3.0863	2.8141	3.1757	2.6223	3.8237
C12	4.8177	5.8027	4.8876	4.8876	3.7678	4.1222	4.1222	2.4173	1.5436	2.1918	2.1918		1.1029	1.1029	1.5533	2.2014	2.2014	2.2005
H13	4.8532	5.8771	4.6717	5.0005	4.0038	4.6107	4.2506	2.6140	2.1579	3.0863	2.5163	1.1029		1.7795	2.1980	3.1143	2.5529	2.5461
H14	4.8532	5.8771	5.0005	4.6717	4.0038	4.2506	4.6107	2.6140	2.1579	2.5163	3.0863	1.1029	1.7795		2.1980	2.5529	3.1143	2.5461
C15	6.2277	7.1460	6.3449	6.3449	5.0077	5.1970	5.1970	3.8214	2.5654	2.8141	2.8141	1.5533	2.1980	2.1980		1.1037	1.1037	1.1023
H16	6.4935	7.3446	6.7858	6.5461	5.1924	5.1440	5.4467	4.1597	2.8262	2.6223	3.1757	2.2014	3.1143	2.5529	1.1037		1.7879	1.7861
H17	6.4935	7.3446	6.5461	6.7858	5.1924	5.4467	5.1440	4.1597	2.8262	3.1757	2.6223	2.2014	2.5529	3.1143	1.1037	1.7879		1.7861
H18	7.0182	7.9948	7.0508	7.0508	5.9160	6.1590	6.1590	4.6144	3.5232	3.8237	3.8237	2.2005	2.5461	2.5461	1.1023	1.7861	1.7861

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	110.605	C1	C5	H7	110.605
C1	C5	O8	106.058	H2	C1	H3	109.263
H2	C1	H4	109.263	H2	C1	C5	110.629
H3	C1	H4	108.529	H3	C1	C5	109.560
H4	C1	C5	109.560	C5	O8	C9	112.065
H6	C5	H7	107.747	H6	C5	O8	110.929
H7	C5	O8	110.929	O8	C9	H10	111.104
O8	C9	H11	111.104	O8	C9	C12	106.390
C9	C12	H13	108.090	C9	C12	H14	108.090
C9	C12	C15	111.865	H10	C9	H11	107.767
H10	C9	C12	110.249	H11	C9	C12	110.249
C12	C15	H16	110.763	C12	C15	H17	110.763
C12	C15	H18	110.773	H13	C12	H14	107.562
H13	C12	C15	110.542	H14	C12	C15	110.542
H16	C15	H17	108.185	H16	C15	H18	108.126
H17	C15	H18	108.126

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.535
2	H	0.171
3	H	0.191
4	H	0.191
5	C	-0.118
6	H	0.159
7	H	0.159
8	O	-0.438
9	C	-0.098
10	H	0.155
11	H	0.155
12	C	-0.369
13	H	0.187
14	H	0.187
15	C	-0.528
16	H	0.175
17	H	0.175
18	H	0.181

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

	x	y	z	Total
	0.939	-0.536	0.000	1.081
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.485	1.891	0.000
y	1.891	-38.345	0.000
z	0.000	0.000	-39.621

Traceless
	x	y	z
x	0.497	1.891	0.000
y	1.891	0.708	0.000
z	0.000	0.000	-1.205

Polar
3z²-r²	-2.411
x²-y²	-0.140
xy	1.891
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	295.615
(<r²>)^1/2	17.193

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

using model chemistry: BLYP/3-21G

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/3-21G

States and conformations

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