CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-311G*

	hartrees
Energy at 0K	-273.040840
Energy at 298.15K	-273.054182
Nuclear repulsion energy	249.679139

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3105	3001	38.57
2	A'	3095	2991	44.69
3	A'	3040	2937	26.36
4	A'	3037	2935	32.25
5	A'	3027	2925	32.15
6	A'	2962	2863	105.89
7	A'	2946	2847	20.52
8	A'	1552	1500	2.27
9	A'	1535	1484	6.88
10	A'	1524	1473	4.95
11	A'	1518	1467	2.78
12	A'	1510	1459	1.48
13	A'	1465	1415	3.56
14	A'	1430	1381	7.40
15	A'	1423	1375	28.94
16	A'	1404	1357	23.68
17	A'	1343	1297	7.95
18	A'	1181	1141	17.45
19	A'	1149	1110	221.62
20	A'	1119	1081	15.14
21	A'	1059	1023	5.58
22	A'	1027	993	10.26
23	A'	915	885	8.58
24	A'	896	866	6.18
25	A'	495	478	3.43
26	A'	405	391	0.91
27	A'	307	296	0.64
28	A'	139	135	0.33
29	A"	3110	3005	40.88
30	A"	3089	2985	85.15
31	A"	3063	2960	1.94
32	A"	2979	2879	62.98
33	A"	2970	2870	73.58
34	A"	1522	1470	8.77
35	A"	1500	1449	7.42
36	A"	1330	1285	0.68
37	A"	1313	1269	2.22
38	A"	1281	1238	1.56
39	A"	1209	1168	8.02
40	A"	1183	1144	0.54
41	A"	913	882	1.82
42	A"	830	802	0.39
43	A"	772	746	1.48
44	A"	253	244	0.99
45	A"	235	227	0.02
46	A"	152	147	3.58
47	A"	93	89	1.24
48	A"	67	65	0.18

Unscaled Zero Point Vibrational Energy (zpe) 36235.9 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 35014.8 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 B3LYP/6-311G*

A	B	C
0.52622	0.04205	0.04041

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

Geometric Data calculated at B3LYP/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.949	2.886	0.000
H2	1.880	3.459	0.000
H3	0.372	3.165	0.884
H4	0.372	3.165	-0.884
C5	1.235	1.396	0.000
H6	1.826	1.114	-0.886
H7	1.826	1.114	0.886
O8	0.000	0.701	0.000
C9	0.143	-0.707	0.000
H10	0.714	-1.029	-0.886
H11	0.714	-1.029	0.886
C12	-1.239	-1.340	0.000
H13	-1.785	-0.977	0.877
H14	-1.785	-0.977	-0.877
C15	-1.188	-2.869	0.000
H16	-0.669	-3.255	-0.883
H17	-0.669	-3.255	0.883
H18	-2.194	-3.298	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		1.0934	1.0925	1.0925	1.5173	2.1664	2.1664	2.3820	3.6822	4.0215	4.0215	4.7595	4.8138	4.8138	6.1397	6.4117	6.4117	6.9367
H2	1.0934		1.7733	1.7733	2.1619	2.5075	2.5075	3.3379	4.5136	4.7216	4.7216	5.7244	5.8214	5.8214	7.0335	7.2359	7.2359	7.8901
H3	1.0925	1.7733		1.7686	2.1582	3.0750	2.5144	2.6441	3.9785	4.5661	4.2088	4.8661	4.6706	4.9916	6.2956	6.7399	6.5041	7.0096
H4	1.0925	1.7733	1.7686		2.1582	2.5144	3.0750	2.6441	3.9785	4.2088	4.5661	4.8661	4.9916	4.6706	6.2956	6.5041	6.7399	7.0096
C5	1.5173	2.1619	2.1582	2.1582		1.1016	1.1016	1.4168	2.3692	2.6343	2.6343	3.6890	3.9399	3.9399	4.9057	5.1024	5.1024	5.8126
H6	2.1664	2.5075	3.0750	2.5144	1.1016		1.7720	2.0708	2.6326	2.4145	2.9952	4.0253	4.5300	4.1729	5.0733	5.0310	5.3328	6.0336
H7	2.1664	2.5075	2.5144	3.0750	1.1016	1.7720		2.0708	2.6326	2.9952	2.4145	4.0253	4.1729	4.5300	5.0733	5.3328	5.0310	6.0336
O8	2.3820	3.3379	2.6441	2.6441	1.4168	2.0708	2.0708		1.4155	2.0717	2.0717	2.3884	2.6027	2.6027	3.7634	4.1085	4.1085	4.5613
C9	3.6822	4.5136	3.9785	3.9785	2.3692	2.6326	2.6326	1.4155		1.1025	1.1025	1.5209	2.1359	2.1359	2.5398	2.8164	2.8164	3.4893
H10	4.0215	4.7216	4.5661	4.2088	2.6343	2.4145	2.9952	2.0717	1.1025		1.7727	2.1677	3.0594	2.5002	2.7913	2.6203	3.1616	3.7931
H11	4.0215	4.7216	4.2088	4.5661	2.6343	2.9952	2.4145	2.0717	1.1025	1.7727		2.1677	2.5002	3.0594	2.7913	3.1616	2.6203	3.7931
C12	4.7595	5.7244	4.8661	4.8661	3.6890	4.0253	4.0253	2.3884	1.5209	2.1677	2.1677		1.0949	1.0949	1.5299	2.1842	2.1842	2.1776
H13	4.8138	5.8214	4.6706	4.9916	3.9399	4.5300	4.1729	2.6027	2.1359	3.0594	2.5002	1.0949		1.7536	2.1691	3.0872	2.5367	2.5139
H14	4.8138	5.8214	4.9916	4.6706	3.9399	4.1729	4.5300	2.6027	2.1359	2.5002	3.0594	1.0949	1.7536		2.1691	2.5367	3.0872	2.5139
C15	6.1397	7.0335	6.2956	6.2956	4.9057	5.0733	5.0733	3.7634	2.5398	2.7913	2.7913	1.5299	2.1691	2.1691		1.0946	1.0946	1.0928
H16	6.4117	7.2359	6.7399	6.5041	5.1024	5.0310	5.3328	4.1085	2.8164	2.6203	3.1616	2.1842	3.0872	2.5367	1.0946		1.7655	1.7627
H17	6.4117	7.2359	6.5041	6.7399	5.1024	5.3328	5.0310	4.1085	2.8164	3.1616	2.6203	2.1842	2.5367	3.0872	1.0946	1.7655		1.7627
H18	6.9367	7.8901	7.0096	7.0096	5.8126	6.0336	6.0336	4.5613	3.4893	3.7931	3.7931	2.1776	2.5139	2.5139	1.0928	1.7627	1.7627

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	110.630	C1	C5	H7	110.630
C1	C5	O8	108.507	H2	C1	H3	108.435
H2	C1	H4	108.435	H2	C1	C5	110.758
H3	C1	H4	108.086	H3	C1	C5	110.521
H4	C1	C5	110.521	C5	O8	C9	113.542
H6	C5	H7	107.076	H6	C5	O8	109.998
H7	C5	O8	109.998	O8	C9	H10	110.096
O8	C9	H11	110.096	O8	C9	C12	108.800
C9	C12	H13	108.379	C9	C12	H14	108.379
C9	C12	C15	112.712	H10	C9	H11	107.012
H10	C9	C12	110.416	H11	C9	C12	110.416
C12	C15	H16	111.583	C12	C15	H17	111.583
C12	C15	H18	111.166	H13	C12	H14	106.415
H13	C12	C15	110.364	H14	C12	C15	110.364
H16	C15	H17	107.507	H16	C15	H18	107.388
H17	C15	H18	107.388

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.624	-0.319
2	H	0.201	0.064
3	H	0.212	0.087
4	H	0.212	0.087
5	C	-0.183	0.439
6	H	0.175	-0.050
7	H	0.175	-0.050
8	O	-0.342	-0.467
9	C	-0.163	0.120
10	H	0.173	0.004
11	H	0.173	0.004
12	C	-0.419	0.267
13	H	0.207	-0.032
14	H	0.207	-0.032
15	C	-0.624	-0.358
16	H	0.203	0.076
17	H	0.203	0.076
18	H	0.213	0.084

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

	x	y	z	Total
	0.892	-0.492	0.000	1.019
CHELPG
AIM
ESP	0.910	-0.494	0.000	1.035

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.403	1.924	0.000
y	1.924	-39.662	0.000
z	0.000	0.000	-39.929

Traceless
	x	y	z
x	0.392	1.924	0.000
y	1.924	0.004	0.000
z	0.000	0.000	-0.396

Polar
3z²-r²	-0.793
x²-y²	0.259
xy	1.924
xz	0.000
yz	0.000

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

	x	y	z
x	9.128	1.045	0.000
y	1.045	10.974	0.000
z	0.000	0.000	8.255

<r²> (average value of r²) Å²

<r²>	287.890
(<r²>)^1/2	16.967

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

using model chemistry: B3LYP/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: B3LYP/6-311G*

States and conformations

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