CCCBDB calculation results Page

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

Energy calculated at MP2/3-21G

	hartrees
Energy at 0K	-270.257280
Energy at 298.15K	-270.270685
HF Energy	-269.678452
Nuclear repulsion energy	246.505523

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 MP2/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3176	3032	20.86
2	A'	3160	3016	26.92
3	A'	3111	2969	14.47
4	A'	3101	2960	12.49
5	A'	3082	2942	19.42
6	A'	3034	2896	47.85
7	A'	3018	2881	25.57
8	A'	1637	1562	0.06
9	A'	1621	1547	6.86
10	A'	1607	1534	6.18
11	A'	1605	1532	3.32
12	A'	1595	1522	2.55
13	A'	1499	1431	2.60
14	A'	1491	1423	10.12
15	A'	1485	1417	3.23
16	A'	1430	1365	49.44
17	A'	1384	1321	16.47
18	A'	1193	1139	2.41
19	A'	1155	1102	27.66
20	A'	1103	1053	114.86
21	A'	1042	995	0.52
22	A'	999	954	3.15
23	A'	921	879	7.34
24	A'	874	834	7.29
25	A'	482	460	5.15
26	A'	393	376	1.77
27	A'	303	289	1.48
28	A'	134	128	0.57
29	A"	3189	3043	21.75
30	A"	3167	3023	47.07
31	A"	3142	2999	2.02
32	A"	3066	2926	54.69
33	A"	3052	2914	47.52
34	A"	1605	1532	7.49
35	A"	1589	1517	4.66
36	A"	1381	1318	0.05
37	A"	1349	1287	0.01
38	A"	1321	1261	0.26
39	A"	1238	1181	6.78
40	A"	1209	1154	0.92
41	A"	962	918	1.55
42	A"	877	837	1.02
43	A"	807	770	2.46
44	A"	259	247	1.02
45	A"	247	236	0.21
46	A"	154	147	4.10
47	A"	96	91	1.29
48	A"	65	62	1.08

Unscaled Zero Point Vibrational Energy (zpe) 37204.3 cm^-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 35511.5 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 MP2/3-21G

A	B	C
0.50328	0.04123	0.03953

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

Geometric Data calculated at MP2/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.986	2.902	0.000
H2	1.907	3.493	0.000
H3	0.398	3.147	0.888
H4	0.398	3.147	-0.888
C5	1.302	1.399	0.000
H6	1.886	1.121	-0.890
H7	1.886	1.121	0.890
O8	0.000	0.715	0.000
C9	0.150	-0.747	0.000
H10	0.703	-1.085	-0.891
H11	0.703	-1.085	0.891
C12	-1.271	-1.328	0.000
H13	-1.793	-0.948	0.884
H14	-1.793	-0.948	-0.884
C15	-1.257	-2.876	0.000
H16	-0.740	-3.256	-0.889
H17	-0.740	-3.256	0.889
H18	-2.277	-3.273	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		1.0948	1.0928	1.0928	1.5351	2.1845	2.1845	2.3988	3.7429	4.0946	4.0946	4.7939	4.8295	4.8295	6.1977	6.4560	6.4560	6.9841
H2	1.0948		1.7849	1.7849	2.1791	2.5331	2.5331	3.3699	4.5895	4.8166	4.8166	5.7741	5.8478	5.8478	7.1116	7.3034	7.3034	7.9556
H3	1.0928	1.7849		1.7756	2.1587	3.0789	2.5138	2.6197	4.0015	4.6006	4.2429	4.8577	4.6444	4.9709	6.3091	6.7413	6.5030	7.0119
H4	1.0928	1.7849	1.7756		2.1587	2.5138	3.0789	2.6197	4.0015	4.2429	4.6006	4.8577	4.9709	4.6444	6.3091	6.5030	6.7413	7.0119
C5	1.5351	2.1791	2.1587	2.1587		1.1003	1.1003	1.4712	2.4360	2.7064	2.7064	3.7496	3.9841	3.9841	4.9828	5.1604	5.1604	5.8861
H6	2.1845	2.5331	3.0789	2.5138	1.1003		1.7797	2.1250	2.7013	2.5035	3.0722	4.0938	4.5791	4.2215	5.1624	5.1044	5.4054	6.1187
H7	2.1845	2.5331	2.5138	3.0789	1.1003	1.7797		2.1250	2.7013	3.0722	2.5035	4.0938	4.2215	4.5791	5.1624	5.4054	5.1044	6.1187
O8	2.3988	3.3699	2.6197	2.6197	1.4712	2.1250	2.1250		1.4692	2.1275	2.1275	2.4057	2.6003	2.6003	3.8044	4.1353	4.1353	4.5924
C9	3.7429	4.5895	4.0015	4.0015	2.4360	2.7013	2.7013	1.4692		1.1017	1.1017	1.5352	2.1443	2.1443	2.5520	2.8064	2.8064	3.5034
H10	4.0946	4.8166	4.6006	4.2429	2.7064	2.5035	3.0722	2.1275	1.1017		1.7817	2.1793	3.0659	2.4998	2.8005	2.6066	3.1560	3.8030
H11	4.0946	4.8166	4.2429	4.6006	2.7064	3.0722	2.5035	2.1275	1.1017	1.7817		2.1793	2.4998	3.0659	2.8005	3.1560	2.6066	3.8030
C12	4.7939	5.7741	4.8577	4.8577	3.7496	4.0938	4.0938	2.4057	1.5352	2.1793	2.1793		1.0948	1.0948	1.5484	2.1883	2.1883	2.1904
H13	4.8295	5.8478	4.6444	4.9709	3.9841	4.5791	4.2215	2.6003	2.1443	3.0659	2.4998	1.0948		1.7686	2.1879	3.0948	2.5366	2.5346
H14	4.8295	5.8478	4.9709	4.6444	3.9841	4.2215	4.5791	2.6003	2.1443	2.4998	3.0659	1.0948	1.7686		2.1879	2.5366	3.0948	2.5346
C15	6.1977	7.1116	6.3091	6.3091	4.9828	5.1624	5.1624	3.8044	2.5520	2.8005	2.8005	1.5484	2.1879	2.1879		1.0958	1.0958	1.0947
H16	6.4560	7.3034	6.7413	6.5030	5.1604	5.1044	5.4054	4.1353	2.8064	2.6066	3.1560	2.1883	3.0948	2.5366	1.0958		1.7772	1.7754
H17	6.4560	7.3034	6.5030	6.7413	5.1604	5.4054	5.1044	4.1353	2.8064	3.1560	2.6066	2.1883	2.5366	3.0948	1.0958	1.7772		1.7754
H18	6.9841	7.9556	7.0119	7.0119	5.8861	6.1187	6.1187	4.5924	3.5034	3.8030	3.8030	2.1904	2.5346	2.5346	1.0947	1.7754	1.7754

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	110.905	C1	C5	H7	110.905
C1	C5	O8	105.848	H2	C1	H3	109.361
H2	C1	H4	109.361	H2	C1	C5	110.802
H3	C1	H4	108.667	H3	C1	C5	109.308
H4	C1	C5	109.308	C5	O8	C9	111.877
H6	C5	H7	107.950	H6	C5	O8	110.630
H7	C5	O8	110.630	O8	C9	H10	110.885
O8	C9	H11	110.885	O8	C9	C12	106.374
C9	C12	H13	108.065	C9	C12	H14	108.065
C9	C12	C15	111.703	H10	C9	H11	107.926
H10	C9	C12	110.397	H11	C9	C12	110.397
C12	C15	H16	110.534	C12	C15	H17	110.534
C12	C15	H18	110.762	H13	C12	H14	107.746
H13	C12	C15	110.562	H14	C12	C15	110.562
H16	C15	H17	108.363	H16	C15	H18	108.282
H17	C15	H18	108.282

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at MP2/3-21G Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.554	-0.340
2	H	0.175	0.074
3	H	0.199	0.101
4	H	0.199	0.101
5	C	-0.097	0.372
6	H	0.164	-0.027
7	H	0.164	-0.027
8	O	-0.500	-0.477
9	C	-0.071	0.153
10	H	0.160	0.010
11	H	0.160	0.010
12	C	-0.404	0.129
13	H	0.200	0.007
14	H	0.200	0.007
15	C	-0.542	-0.360
16	H	0.180	0.087
17	H	0.180	0.087
18	H	0.189	0.094

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

	x	y	z	Total
	1.101	-0.621	0.000	1.264
CHELPG
AIM
ESP	1.106	-0.624	0.000	1.269

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.251	1.958	0.000
y	1.958	-39.469	0.000
z	0.000	0.000	-40.425

Traceless
	x	y	z
x	0.696	1.958	0.000
y	1.958	0.369	0.000
z	0.000	0.000	-1.065

Polar
3z²-r²	-2.130
x²-y²	0.217
xy	1.958
xz	0.000
yz	0.000

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

	x	y	z
x	7.858	1.077	0.000
y	1.077	9.409	0.000
z	0.000	0.000	7.157

<r²> (average value of r²) Å²

<r²>	292.997
(<r²>)^1/2	17.117

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

using model chemistry: MP2/3-21G

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: MP2/3-21G

States and conformations

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