CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-51.385235
Energy at 298.15K	-51.398439
Nuclear repulsion energy	142.080781

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3085	3006	49.18
2	A'	3070	2992	61.80
3	A'	3007	2930	29.45
4	A'	2998	2922	30.31
5	A'	2978	2902	55.66
6	A'	2937	2862	117.79
7	A'	2921	2847	23.20
8	A'	1545	1506	4.73
9	A'	1535	1496	4.76
10	A'	1526	1487	4.08
11	A'	1520	1481	1.87
12	A'	1515	1477	7.51
13	A'	1445	1408	3.00
14	A'	1432	1396	15.64
15	A'	1426	1390	2.60
16	A'	1386	1351	33.06
17	A'	1337	1303	13.14
18	A'	1164	1135	3.85
19	A'	1120	1091	23.95
20	A'	1096	1068	180.64
21	A'	1056	1029	1.99
22	A'	1008	982	18.89
23	A'	906	883	4.36
24	A'	862	840	11.13
25	A'	475	463	3.75
26	A'	384	375	1.13
27	A'	296	288	0.99
28	A'	132	129	0.64
29	A"	3099	3020	53.16
30	A"	3073	2995	112.73
31	A"	3043	2965	0.59
32	A"	2980	2904	89.69
33	A"	2970	2894	46.26
34	A"	1524	1485	8.75
35	A"	1502	1463	7.29
36	A"	1311	1278	0.05
37	A"	1284	1252	0.82
38	A"	1258	1226	0.85
39	A"	1188	1158	9.31
40	A"	1164	1134	0.90
41	A"	907	884	1.44
42	A"	828	807	1.09
43	A"	775	755	2.15
44	A"	235	229	0.97
45	A"	224	219	0.20
46	A"	137	134	5.71
47	A"	83	81	2.09
48	A"	62	60	0.36

Unscaled Zero Point Vibrational Energy (zpe) 35903.6 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 34988.1 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/CEP-121G

A	B	C
0.50969	0.04048	0.03888

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.956	2.943	0.000
H2	1.884	3.532	0.000
H3	0.372	3.209	0.889
H4	0.372	3.209	-0.889
C5	1.274	1.441	0.000
H6	1.859	1.161	-0.894
H7	1.859	1.161	0.894
O8	0.000	0.715	0.000
C9	0.144	-0.743	0.000
H10	0.711	-1.061	-0.895
H11	0.711	-1.061	0.895
C12	-1.266	-1.362	0.000
H13	-1.807	-0.993	0.882
H14	-1.807	-0.993	-0.882
C15	-1.229	-2.912	0.000
H16	-0.711	-3.301	-0.888
H17	-0.711	-3.301	0.888
H18	-2.246	-3.325	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		1.0986	1.0964	1.0964	1.5354	2.1893	2.1893	2.4246	3.7744	4.1106	4.1106	4.8446	4.8902	4.8902	6.2496	6.5237	6.5237	7.0393
H2	1.0986		1.7832	1.7832	2.1783	2.5347	2.5347	3.3888	4.6155	4.8247	4.8247	5.8197	5.9063	5.9063	7.1565	7.3630	7.3630	8.0052
H3	1.0964	1.7832		1.7775	2.1747	3.0964	2.5317	2.6735	4.0569	4.6402	4.2838	4.9359	4.7340	5.0544	6.3889	6.8345	6.5994	7.0953
H4	1.0964	1.7832	1.7775		2.1747	2.5317	3.0964	2.6735	4.0569	4.2838	4.6402	4.9359	5.0544	4.7340	6.3889	6.5994	6.8345	7.0953
C5	1.5354	2.1783	2.1747	2.1747		1.1050	1.1050	1.4660	2.4588	2.7165	2.7165	3.7821	4.0247	4.0247	5.0211	5.2168	5.2168	5.9253
H6	2.1893	2.5347	3.0964	2.5317	1.1050		1.7881	2.1107	2.7140	2.5013	3.0751	4.1143	4.6087	4.2527	5.1887	5.1490	5.4488	6.1465
H7	2.1893	2.5347	2.5317	3.0964	1.1050	1.7881		2.1107	2.7140	3.0751	2.5013	4.1143	4.2527	4.6087	5.1887	5.4488	5.1490	6.1465
O8	2.4246	3.3888	2.6735	2.6735	1.4660	2.1107	2.1107		1.4650	2.1122	2.1122	2.4322	2.6390	2.6390	3.8296	4.1742	4.1742	4.6230
C9	3.7744	4.6155	4.0569	4.0569	2.4588	2.7140	2.7140	1.4650		1.1060	1.1060	1.5393	2.1558	2.1558	2.5670	2.8398	2.8398	3.5188
H10	4.1106	4.8247	4.6402	4.2838	2.7165	2.5013	3.0751	2.1122	1.1060		1.7893	2.1900	3.0824	2.5189	2.8262	2.6527	3.1963	3.8300
H11	4.1106	4.8247	4.2838	4.6402	2.7165	3.0751	2.5013	2.1122	1.1060	1.7893		2.1900	2.5189	3.0824	2.8262	3.1963	2.6527	3.8300
C12	4.8446	5.8197	4.9359	4.9359	3.7821	4.1143	4.1143	2.4322	1.5393	2.1900	2.1900		1.0987	1.0987	1.5504	2.2039	2.2039	2.1949
H13	4.8902	5.9063	4.7340	5.0544	4.0247	4.6087	4.2527	2.6390	2.1558	3.0824	2.5189	1.0987		1.7641	2.1890	3.1082	2.5546	2.5314
H14	4.8902	5.9063	5.0544	4.7340	4.0247	4.2527	4.6087	2.6390	2.1558	2.5189	3.0824	1.0987	1.7641		2.1890	2.5546	3.1082	2.5314
C15	6.2496	7.1565	6.3889	6.3889	5.0211	5.1887	5.1887	3.8296	2.5670	2.8262	2.8262	1.5504	2.1890	2.1890		1.0997	1.0997	1.0979
H16	6.5237	7.3630	6.8345	6.5994	5.2168	5.1490	5.4488	4.1742	2.8398	2.6527	3.1963	2.2039	3.1082	2.5546	1.0997		1.7769	1.7740
H17	6.5237	7.3630	6.5994	6.8345	5.2168	5.4488	5.1490	4.1742	2.8398	3.1963	2.6527	2.2039	2.5546	3.1082	1.0997	1.7769		1.7740
H18	7.0393	8.0052	7.0953	7.0953	5.9253	6.1465	6.1465	4.6230	3.5188	3.8300	3.8300	2.1949	2.5314	2.5314	1.0979	1.7740	1.7740

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	110.973	C1	C5	H7	110.973
C1	C5	O8	107.744	H2	C1	H3	108.662
H2	C1	H4	108.662	H2	C1	C5	110.489
H3	C1	H4	108.306	H3	C1	C5	110.331
H4	C1	C5	110.331	C5	O8	C9	114.048
H6	C5	H7	108.017	H6	C5	O8	109.562
H7	C5	O8	109.562	O8	C9	H10	109.692
O8	C9	H11	109.692	O8	C9	C12	108.085
C9	C12	H13	108.462	C9	C12	H14	108.462
C9	C12	C15	112.370	H10	C9	H11	107.975
H10	C9	C12	110.696	H11	C9	C12	110.696
C12	C15	H16	111.398	C12	C15	H17	111.398
C12	C15	H18	110.786	H13	C12	H14	106.802
H13	C12	C15	110.280	H14	C12	C15	110.280
H16	C15	H17	107.784	H16	C15	H18	107.650
H17	C15	H18	107.650

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.447
2	H	0.135
3	H	0.157
4	H	0.157
5	C	-0.091
6	H	0.115
7	H	0.115
8	O	-0.272
9	C	-0.140
10	H	0.109
11	H	0.109
12	C	-0.181
13	H	0.142
14	H	0.142
15	C	-0.483
16	H	0.140
17	H	0.140
18	H	0.154

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

	x	y	z	Total
	1.247	-0.678	0.000	1.419
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.018	2.458	0.000
y	2.458	-38.950	0.000
z	0.000	0.000	-39.921

Traceless
	x	y	z
x	0.418	2.458	0.000
y	2.458	0.519	0.000
z	0.000	0.000	-0.937

Polar
3z²-r²	-1.874
x²-y²	-0.067
xy	2.458
xz	0.000
yz	0.000

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

	x	y	z
x	9.451	1.168	0.000
y	1.168	11.349	0.000
z	0.000	0.000	8.558

<r²> (average value of r²) Å²

<r²>	241.886
(<r²>)^1/2	15.553

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

using model chemistry: B3LYP/CEP-121G

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/CEP-121G

States and conformations

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