CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/3-21G

	hartrees
Energy at 0K	-271.420373
Energy at 298.15K	-271.433739
Nuclear repulsion energy	248.417274

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 mPW1PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3167	3023	20.43
2	A'	3149	3006	26.16
3	A'	3097	2957	16.61
4	A'	3089	2948	12.58
5	A'	3068	2929	22.51
6	A'	3011	2875	62.22
7	A'	2997	2861	21.19
8	A'	1601	1528	1.47
9	A'	1583	1511	7.58
10	A'	1572	1500	13.19
11	A'	1570	1499	0.84
12	A'	1558	1487	3.71
13	A'	1474	1407	1.38
14	A'	1461	1395	21.94
15	A'	1458	1392	5.85
16	A'	1402	1338	39.54
17	A'	1360	1299	9.82
18	A'	1188	1134	6.42
19	A'	1154	1101	107.14
20	A'	1123	1072	75.15
21	A'	1061	1013	0.78
22	A'	1023	977	4.89
23	A'	928	886	8.57
24	A'	892	852	6.80
25	A'	483	461	5.53
26	A'	399	381	1.69
27	A'	301	287	1.40
28	A'	134	128	0.59
29	A"	3174	3029	21.27
30	A"	3155	3012	45.54
31	A"	3125	2984	1.68
32	A"	3040	2902	52.32
33	A"	3029	2892	54.43
34	A"	1571	1500	11.38
35	A"	1551	1480	7.79
36	A"	1359	1298	0.03
37	A"	1329	1268	0.00
38	A"	1295	1236	0.87
39	A"	1216	1160	6.50
40	A"	1186	1132	1.56
41	A"	945	902	1.81
42	A"	868	828	2.58
43	A"	800	764	4.61
44	A"	247	236	0.45
45	A"	237	226	0.73
46	A"	152	145	4.16
47	A"	97	92	1.42
48	A"	65	62	0.97

Unscaled Zero Point Vibrational Energy (zpe) 36871.2 cm^-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 35197.2 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 mPW1PW91/3-21G

A	B	C
0.51013	0.04196	0.04024

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

Geometric Data calculated at mPW1PW91/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.961	2.883	0.000
H2	1.880	3.476	0.000
H3	0.372	3.131	0.887
H4	0.372	3.131	-0.887
C5	1.276	1.393	0.000
H6	1.865	1.121	-0.889
H7	1.865	1.121	0.889
O8	0.000	0.706	0.000
C9	0.148	-0.734	0.000
H10	0.703	-1.073	-0.890
H11	0.703	-1.073	0.890
C12	-1.257	-1.324	0.000
H13	-1.784	-0.949	0.883
H14	-1.784	-0.949	-0.883
C15	-1.221	-2.858	0.000
H16	-0.699	-3.234	-0.887
H17	-0.699	-3.234	0.887
H18	-2.233	-3.274	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		1.0938	1.0928	1.0928	1.5227	2.1710	2.1710	2.3801	3.7075	4.0635	4.0635	4.7563	4.7959	4.7959	6.1415	6.4000	6.4000	6.9359
H2	1.0938		1.7832	1.7832	2.1683	2.5171	2.5171	3.3480	4.5523	4.7825	4.7825	5.7345	5.8127	5.8127	7.0520	7.2428	7.2428	7.9040
H3	1.0928	1.7832		1.7732	2.1498	3.0695	2.5039	2.6089	3.9718	4.5760	4.2172	4.8258	4.6146	4.9424	6.2600	6.6935	6.4541	6.9706
H4	1.0928	1.7832	1.7732		2.1498	2.5039	3.0695	2.6089	3.9718	4.2172	4.5760	4.8258	4.9424	4.6146	6.2600	6.4541	6.6935	6.9706
C5	1.5227	2.1683	2.1498	2.1498		1.1008	1.1008	1.4494	2.4080	2.6842	2.6842	3.7152	3.9536	3.9536	4.9302	5.1087	5.1087	5.8389
H6	2.1710	2.5171	3.0695	2.5039	1.1008		1.7781	2.1074	2.6795	2.4831	3.0545	4.0643	4.5544	4.1955	5.1131	5.0536	5.3567	6.0742
H7	2.1710	2.5171	2.5039	3.0695	1.1008	1.7781		2.1074	2.6795	3.0545	2.4831	4.0643	4.1955	4.5544	5.1131	5.3567	5.0536	6.0742
O8	2.3801	3.3480	2.6089	2.6089	1.4494	2.1074	2.1074		1.4474	2.1095	2.1095	2.3877	2.5887	2.5887	3.7668	4.0981	4.0981	4.5629
C9	3.7075	4.5523	3.9718	3.9718	2.4080	2.6795	2.6795	1.4474		1.1019	1.1019	1.5243	2.1355	2.1355	2.5267	2.7845	2.7845	3.4812
H10	4.0635	4.7825	4.5760	4.2172	2.6842	2.4831	3.0545	2.1095	1.1019		1.7797	2.1671	3.0568	2.4900	2.7707	2.5755	3.1291	3.7751
H11	4.0635	4.7825	4.2172	4.5760	2.6842	3.0545	2.4831	2.1095	1.1019	1.7797		2.1671	2.4900	3.0568	2.7707	3.1291	2.5755	3.7751
C12	4.7563	5.7345	4.8258	4.8258	3.7152	4.0643	4.0643	2.3877	1.5243	2.1671	2.1671		1.0948	1.0948	1.5340	2.1782	2.1782	2.1799
H13	4.7959	5.8127	4.6146	4.9424	3.9536	4.5544	4.1955	2.5887	2.1355	3.0568	2.4900	1.0948		1.7664	2.1773	3.0873	2.5291	2.5269
H14	4.7959	5.8127	4.9424	4.6146	3.9536	4.1955	4.5544	2.5887	2.1355	2.4900	3.0568	1.0948	1.7664		2.1773	2.5291	3.0873	2.5269
C15	6.1415	7.0520	6.2600	6.2600	4.9302	5.1131	5.1131	3.7668	2.5267	2.7707	2.7707	1.5340	2.1773	2.1773		1.0958	1.0958	1.0941
H16	6.4000	7.2428	6.6935	6.4541	5.1087	5.0536	5.3567	4.0981	2.7845	2.5755	3.1291	2.1782	3.0873	2.5291	1.0958		1.7747	1.7723
H17	6.4000	7.2428	6.4541	6.6935	5.1087	5.3567	5.0536	4.0981	2.7845	3.1291	2.5755	2.1782	2.5291	3.0873	1.0958	1.7747		1.7723
H18	6.9359	7.9040	6.9706	6.9706	5.8389	6.0742	6.0742	4.5629	3.4812	3.7751	3.7751	2.1799	2.5269	2.5269	1.0941	1.7723	1.7723

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	110.665	C1	C5	H7	110.665
C1	C5	O8	106.391	H2	C1	H3	109.275
H2	C1	H4	109.275	H2	C1	C5	110.869
H3	C1	H4	108.445	H3	C1	C5	109.468
H4	C1	C5	109.468	C5	O8	C9	112.455
H6	C5	H7	107.727	H6	C5	O8	110.713
H7	C5	O8	110.713	O8	C9	H10	110.954
O8	C9	H11	110.954	O8	C9	C12	106.900
C9	C12	H13	108.127	C9	C12	H14	108.127
C9	C12	C15	111.419	H10	C9	H11	107.707
H10	C9	C12	110.173	H11	C9	C12	110.173
C12	C15	H16	110.745	C12	C15	H17	110.745
C12	C15	H18	110.981	H13	C12	H14	107.561
H13	C12	C15	110.733	H14	C12	C15	110.733
H16	C15	H17	108.150	H16	C15	H18	108.053
H17	C15	H18	108.053

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.647
2	H	0.208
3	H	0.231
4	H	0.231
5	C	-0.164
6	H	0.196
7	H	0.196
8	O	-0.504
9	C	-0.132
10	H	0.192
11	H	0.192
12	C	-0.469
13	H	0.232
14	H	0.232
15	C	-0.637
16	H	0.212
17	H	0.212
18	H	0.220

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

	x	y	z	Total
	1.072	-0.599	0.000	1.228
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.056	1.993	0.000
y	1.993	-38.017	0.000
z	0.000	0.000	-39.217

Traceless
	x	y	z
x	0.561	1.993	0.000
y	1.993	0.620	0.000
z	0.000	0.000	-1.181

Polar
3z²-r²	-2.361
x²-y²	-0.039
xy	1.993
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>	288.027
(<r²>)^1/2	16.971

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

using model chemistry: mPW1PW91/3-21G

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: mPW1PW91/3-21G

States and conformations

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