CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-311G*

	hartrees
Energy at 0K	-272.963208
Energy at 298.15K	-272.976606
Nuclear repulsion energy	250.972151

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 mPW1PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3144	3000	33.62
2	A'	3132	2989	39.59
3	A'	3067	2927	32.61
4	A'	3066	2926	20.46
5	A'	3053	2913	33.52
6	A'	2989	2852	101.83
7	A'	2973	2837	21.64
8	A'	1557	1486	3.20
9	A'	1538	1468	7.63
10	A'	1527	1457	6.32
11	A'	1521	1452	2.53
12	A'	1511	1442	1.03
13	A'	1473	1406	3.30
14	A'	1432	1366	0.77
15	A'	1428	1363	51.50
16	A'	1406	1341	13.43
17	A'	1343	1282	6.65
18	A'	1200	1145	92.25
19	A'	1187	1133	156.09
20	A'	1131	1080	5.85
21	A'	1084	1035	7.15
22	A'	1056	1008	9.42
23	A'	924	882	7.20
24	A'	914	872	5.31
25	A'	497	475	3.76
26	A'	410	392	0.92
27	A'	307	293	0.68
28	A'	139	133	0.33
29	A"	3146	3003	35.89
30	A"	3125	2983	75.19
31	A"	3099	2957	2.19
32	A"	3011	2874	50.88
33	A"	3001	2864	80.58
34	A"	1524	1454	9.78
35	A"	1503	1434	8.17
36	A"	1335	1275	0.92
37	A"	1321	1260	2.37
38	A"	1287	1228	1.95
39	A"	1213	1158	7.96
40	A"	1188	1134	0.64
41	A"	913	871	1.88
42	A"	830	792	0.66
43	A"	771	736	1.89
44	A"	258	246	0.93
45	A"	239	228	0.01
46	A"	155	148	3.57
47	A"	95	91	1.25
48	A"	69	66	0.18

Unscaled Zero Point Vibrational Energy (zpe) 36545.0 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 34878.5 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 mPW1PW91/6-311G*

A	B	C
0.53076	0.04258	0.04092

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

Geometric Data calculated at mPW1PW91/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.981	2.858	0.000
H2	1.921	3.413	0.000
H3	0.409	3.147	0.883
H4	0.409	3.147	-0.883
C5	1.237	1.370	0.000
H6	1.824	1.078	-0.885
H7	1.824	1.078	0.885
O8	0.000	0.701	0.000
C9	0.130	-0.698	0.000
H10	0.698	-1.027	-0.885
H11	0.698	-1.027	0.885
C12	-1.249	-1.320	0.000
H13	-1.793	-0.954	0.876
H14	-1.793	-0.954	-0.876
C15	-1.203	-2.841	0.000
H16	-0.684	-3.227	-0.882
H17	-0.684	-3.227	0.882
H18	-2.207	-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		1.0920	1.0913	1.0913	1.5098	2.1590	2.1590	2.3692	3.6560	3.9938	3.9938	4.7358	4.7951	4.7951	6.1026	6.3697	6.3697	6.9054
H2	1.0920		1.7712	1.7712	2.1545	2.4990	2.4990	3.3234	4.4841	4.6891	4.6891	5.6968	5.7995	5.7995	6.9906	7.1870	7.1870	7.8534
H3	1.0913	1.7712		1.7668	2.1506	3.0675	2.5066	2.6327	3.9552	4.5421	4.1837	4.8464	4.6552	4.9766	6.2638	6.7038	6.4672	6.9840
H4	1.0913	1.7712	1.7668		2.1506	2.5066	3.0675	2.6327	3.9552	4.1837	4.5421	4.8464	4.9766	4.6552	6.2638	6.4672	6.7038	6.9840
C5	1.5098	2.1545	2.1506	2.1506		1.1009	1.1009	1.4064	2.3455	2.6108	2.6108	3.6632	3.9180	3.9180	4.8666	5.0596	5.0596	5.7769
H6	2.1590	2.4990	3.0675	2.5066	1.1009		1.7695	2.0618	2.6085	2.3864	2.9711	3.9971	4.5067	4.1485	5.0298	4.9821	5.2859	5.9931
H7	2.1590	2.4990	2.5066	3.0675	1.1009	1.7695		2.0618	2.6085	2.9711	2.3864	3.9971	4.1485	4.5067	5.0298	5.2859	4.9821	5.9931
O8	2.3692	3.3234	2.6327	2.6327	1.4064	2.0618	2.0618		1.4051	2.0630	2.0630	2.3761	2.5927	2.5927	3.7406	4.0835	4.0835	4.5413
C9	3.6560	4.4841	3.9552	3.9552	2.3455	2.6085	2.6085	1.4051		1.1019	1.1019	1.5134	2.1288	2.1288	2.5237	2.7993	2.7993	3.4739
H10	3.9938	4.6891	4.5421	4.1837	2.6108	2.3864	2.9711	2.0630	1.1019		1.7703	2.1595	3.0518	2.4924	2.7731	2.5987	3.1425	3.7749
H11	3.9938	4.6891	4.1837	4.5421	2.6108	2.9711	2.3864	2.0630	1.1019	1.7703		2.1595	2.4924	3.0518	2.7731	3.1425	2.5987	3.7749
C12	4.7358	5.6968	4.8464	4.8464	3.6632	3.9971	3.9971	2.3761	1.5134	2.1595	2.1595		1.0939	1.0939	1.5214	2.1756	2.1756	2.1704
H13	4.7951	5.7995	4.6552	4.9766	3.9180	4.5067	4.1485	2.5927	2.1288	3.0518	2.4924	1.0939		1.7520	2.1621	3.0797	2.5288	2.5081
H14	4.7951	5.7995	4.9766	4.6552	3.9180	4.1485	4.5067	2.5927	2.1288	2.4924	3.0518	1.0939	1.7520		2.1621	2.5288	3.0797	2.5081
C15	6.1026	6.9906	6.2638	6.2638	4.8666	5.0298	5.0298	3.7406	2.5237	2.7731	2.7731	1.5214	2.1621	2.1621		1.0935	1.0935	1.0916
H16	6.3697	7.1870	6.7038	6.4672	5.0596	4.9821	5.2859	4.0835	2.7993	2.5987	3.1425	2.1756	3.0797	2.5288	1.0935		1.7634	1.7607
H17	6.3697	7.1870	6.4672	6.7038	5.0596	5.2859	4.9821	4.0835	2.7993	3.1425	2.5987	2.1756	2.5288	3.0797	1.0935	1.7634		1.7607
H18	6.9054	7.8534	6.9840	6.9840	5.7769	5.9931	5.9931	4.5413	3.4739	3.7749	3.7749	2.1704	2.5081	2.5081	1.0916	1.7607	1.7607

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	110.600	C1	C5	H7	110.600
C1	C5	O8	108.615	H2	C1	H3	108.435
H2	C1	H4	108.435	H2	C1	C5	110.782
H3	C1	H4	108.087	H3	C1	C5	110.509
H4	C1	C5	110.509	C5	O8	C9	113.074
H6	C5	H7	106.957	H6	C5	O8	110.032
H7	C5	O8	110.032	O8	C9	H10	110.160
O8	C9	H11	110.160	O8	C9	C12	108.953
C9	C12	H13	108.392	C9	C12	H14	108.392
C9	C12	C15	112.519	H10	C9	H11	106.892
H10	C9	C12	110.333	H11	C9	C12	110.333
C12	C15	H16	111.561	C12	C15	H17	111.561
C12	C15	H18	111.259	H13	C12	H14	106.414
H13	C12	C15	110.452	H14	C12	C15	110.452
H16	C15	H17	107.480	H16	C15	H18	107.376
H17	C15	H18	107.376

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.672
2	H	0.216
3	H	0.228
4	H	0.228
5	C	-0.215
6	H	0.190
7	H	0.190
8	O	-0.338
9	C	-0.187
10	H	0.188
11	H	0.188
12	C	-0.468
13	H	0.225
14	H	0.225
15	C	-0.665
16	H	0.219
17	H	0.219
18	H	0.229

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

	x	y	z	Total
	0.885	-0.503	0.000	1.018
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.874	1.951	0.000
y	1.951	-39.136	0.000
z	0.000	0.000	-39.430

Traceless
	x	y	z
x	0.409	1.951	0.000
y	1.951	0.016	0.000
z	0.000	0.000	-0.425

Polar
3z²-r²	-0.849
x²-y²	0.262
xy	1.951
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>	284.435
(<r²>)^1/2	16.865

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

using model chemistry: mPW1PW91/6-311G*

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: mPW1PW91/6-311G*

States and conformations

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