CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-311G*

	hartrees
Energy at 0K	-272.662019
Energy at 298.15K	-272.675221
Nuclear repulsion energy	248.998052

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 PBEPBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3055	3023	31.33
2	A'	3042	3011	37.82
3	A'	2980	2949	23.26
4	A'	2973	2942	36.58
5	A'	2965	2934	27.18
6	A'	2882	2852	107.98
7	A'	2865	2835	25.94
8	A'	1502	1486	2.96
9	A'	1484	1469	6.60
10	A'	1475	1459	5.36
11	A'	1469	1454	3.04
12	A'	1459	1444	1.80
13	A'	1412	1397	4.16
14	A'	1377	1363	7.55
15	A'	1371	1356	29.87
16	A'	1351	1337	19.92
17	A'	1292	1278	6.07
18	A'	1149	1137	14.86
19	A'	1116	1105	216.64
20	A'	1088	1077	12.71
21	A'	1044	1033	4.50
22	A'	1013	1002	13.08
23	A'	892	883	5.71
24	A'	875	866	8.50
25	A'	482	477	3.58
26	A'	397	393	0.88
27	A'	298	295	0.63
28	A'	135	134	0.30
29	A"	3056	3024	34.09
30	A"	3033	3001	70.32
31	A"	3005	2973	4.25
32	A"	2901	2871	43.45
33	A"	2890	2860	100.65
34	A"	1473	1457	9.88
35	A"	1451	1436	8.50
36	A"	1286	1273	0.51
37	A"	1268	1255	1.94
38	A"	1237	1224	1.59
39	A"	1168	1156	7.43
40	A"	1143	1131	0.58
41	A"	883	874	1.83
42	A"	805	796	0.79
43	A"	750	742	2.11
44	A"	251	248	0.79
45	A"	231	228	0.01
46	A"	150	149	3.01
47	A"	95	94	1.16
48	A"	66	66	0.16

Unscaled Zero Point Vibrational Energy (zpe) 35290.1 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 34923.1 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 PBEPBE/6-311G*

A	B	C
0.52251	0.04195	0.04032

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.025	2.866	0.000
H2	1.982	3.411	0.000
H3	0.454	3.167	0.890
H4	0.454	3.167	-0.890
C5	1.262	1.366	0.000
H6	1.850	1.062	-0.893
H7	1.850	1.062	0.893
O8	0.000	0.711	0.000
C9	0.121	-0.705	0.000
H10	0.692	-1.042	-0.893
H11	0.692	-1.042	0.893
C12	-1.273	-1.318	0.000
H13	-1.817	-0.943	0.883
H14	-1.817	-0.943	-0.883
C15	-1.242	-2.847	0.000
H16	-0.722	-3.242	-0.889
H17	-0.722	-3.242	0.889
H18	-2.259	-3.268	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		1.1008	1.1002	1.1002	1.5182	2.1752	2.1752	2.3865	3.6834	4.0221	4.0221	4.7727	4.8333	4.8333	6.1463	6.4149	6.4149	6.9570
H2	1.1008		1.7853	1.7853	2.1676	2.5165	2.5165	3.3493	4.5168	4.7208	4.7208	5.7399	5.8447	5.8447	7.0394	7.2363	7.2363	7.9107
H3	1.1002	1.7853		1.7810	2.1655	3.0922	2.5262	2.6518	3.9870	4.5774	4.2155	4.8870	4.6950	5.0188	6.3117	6.7547	6.5162	7.0392
H4	1.1002	1.7853	1.7810		2.1655	2.5262	3.0922	2.6518	3.9870	4.2155	4.5774	4.8870	5.0188	4.6950	6.3117	6.5162	6.7547	7.0392
C5	1.5182	2.1676	2.1655	2.1655		1.1114	1.1114	1.4221	2.3646	2.6307	2.6307	3.6914	3.9484	3.9484	4.9012	5.0955	5.0955	5.8194
H6	2.1752	2.5165	3.0922	2.5262	1.1114		1.7856	2.0838	2.6282	2.4010	2.9925	4.0259	4.5406	4.1789	5.0631	5.0140	5.3211	6.0348
H7	2.1752	2.5165	2.5262	3.0922	1.1114	1.7856		2.0838	2.6282	2.9925	2.4010	4.0259	4.1789	4.5406	5.0631	5.3211	5.0140	6.0348
O8	2.3865	3.3493	2.6518	2.6518	1.4221	2.0838	2.0838		1.4208	2.0852	2.0852	2.3943	2.6104	2.6104	3.7683	4.1154	4.1154	4.5746
C9	3.6834	4.5168	3.9870	3.9870	2.3646	2.6282	2.6282	1.4208		1.1125	1.1125	1.5223	2.1430	2.1430	2.5390	2.8175	2.8175	3.4970
H10	4.0221	4.7208	4.5774	4.2155	2.6307	2.4010	2.9925	2.0852	1.1125		1.7867	2.1760	3.0761	2.5113	2.7925	2.6160	3.1651	3.8026
H11	4.0221	4.7208	4.2155	4.5774	2.6307	2.9925	2.4010	2.0852	1.1125	1.7867		2.1760	2.5113	3.0761	2.7925	3.1651	2.6160	3.8026
C12	4.7727	5.7399	4.8870	4.8870	3.6914	4.0259	4.0259	2.3943	1.5223	2.1760	2.1760		1.1032	1.1032	1.5301	2.1902	2.1902	2.1851
H13	4.8333	5.8447	4.6950	5.0188	3.9484	4.5406	4.1789	2.6104	2.1430	3.0761	2.5113	1.1032		1.7662	2.1770	3.1026	2.5471	2.5260
H14	4.8333	5.8447	5.0188	4.6950	3.9484	4.1789	4.5406	2.6104	2.1430	2.5113	3.0761	1.1032	1.7662		2.1770	2.5471	3.1026	2.5260
C15	6.1463	7.0394	6.3117	6.3117	4.9012	5.0631	5.0631	3.7683	2.5390	2.7925	2.7925	1.5301	2.1770	2.1770		1.1024	1.1024	1.1003
H16	6.4149	7.2363	6.7547	6.5162	5.0955	5.0140	5.3211	4.1154	2.8175	2.6160	3.1651	2.1902	3.1026	2.5471	1.1024		1.7770	1.7749
H17	6.4149	7.2363	6.5162	6.7547	5.0955	5.3211	5.0140	4.1154	2.8175	3.1651	2.6160	2.1902	2.5471	3.1026	1.1024	1.7770		1.7749
H18	6.9570	7.9107	7.0392	7.0392	5.8194	6.0348	6.0348	4.5746	3.4970	3.8026	3.8026	2.1851	2.5260	2.5260	1.1003	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	110.671	C1	C5	H7	110.671
C1	C5	O8	108.475	H2	C1	H3	108.411
H2	C1	H4	108.411	H2	C1	C5	110.707
H3	C1	H4	108.069	H3	C1	C5	110.578
H4	C1	C5	110.578	C5	O8	C9	112.560
H6	C5	H7	106.891	H6	C5	O8	110.066
H7	C5	O8	110.066	O8	C9	H10	110.202
O8	C9	H11	110.202	O8	C9	C12	108.835
C9	C12	H13	108.364	C9	C12	H14	108.364
C9	C12	C15	112.565	H10	C9	H11	106.830
H10	C9	C12	110.382	H11	C9	C12	110.382
C12	C15	H16	111.578	C12	C15	H17	111.578
C12	C15	H18	111.292	H13	C12	H14	106.364
H13	C12	C15	110.478	H14	C12	C15	110.478
H16	C15	H17	107.414	H16	C15	H18	107.374
H17	C15	H18	107.374

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.654
2	H	0.211
3	H	0.221
4	H	0.221
5	C	-0.223
6	H	0.184
7	H	0.184
8	O	-0.295
9	C	-0.198
10	H	0.180
11	H	0.180
12	C	-0.448
13	H	0.217
14	H	0.217
15	C	-0.648
16	H	0.213
17	H	0.213
18	H	0.222

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

	x	y	z	Total
	0.797	-0.473	0.000	0.927
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.395	1.956	0.000
y	1.956	-39.593	0.000
z	0.000	0.000	-40.023

Traceless
	x	y	z
x	0.413	1.956	0.000
y	1.956	0.116	0.000
z	0.000	0.000	-0.529

Polar
3z²-r²	-1.059
x²-y²	0.198
xy	1.956
xz	0.000
yz	0.000

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

	x	y	z
x	9.543	1.192	0.000
y	1.192	11.477	0.000
z	0.000	0.000	8.520

<r²> (average value of r²) Å²

<r²>	288.645
(<r²>)^1/2	16.990

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

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

States and conformations

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