CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-272.610755
Energy at 298.15K	-272.623925
Nuclear repulsion energy	248.579791

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3071	3053	20.30
2	A'	3055	3038	26.26
3	A'	2981	2964	19.39
4	A'	2973	2956	26.95
5	A'	2966	2949	27.36
6	A'	2871	2854	96.58
7	A'	2853	2836	27.71
8	A'	1461	1453	1.23
9	A'	1440	1432	6.62
10	A'	1431	1423	3.24
11	A'	1425	1417	1.38
12	A'	1417	1409	1.23
13	A'	1387	1379	5.07
14	A'	1347	1340	1.25
15	A'	1342	1334	32.18
16	A'	1320	1312	18.35
17	A'	1264	1257	15.36
18	A'	1140	1134	51.86
19	A'	1129	1122	189.50
20	A'	1079	1072	5.16
21	A'	1049	1043	4.08
22	A'	1020	1014	13.26
23	A'	888	883	2.65
24	A'	872	867	9.17
25	A'	478	475	3.16
26	A'	397	395	0.76
27	A'	295	293	0.50
28	A'	133	133	0.27
29	A"	3068	3051	22.00
30	A"	3043	3025	47.59
31	A"	3013	2995	7.39
32	A"	2894	2877	37.51
33	A"	2881	2864	102.24
34	A"	1422	1414	6.68
35	A"	1402	1394	6.15
36	A"	1256	1248	0.26
37	A"	1238	1231	1.72
38	A"	1207	1200	1.86
39	A"	1148	1141	7.17
40	A"	1120	1114	0.79
41	A"	868	863	1.70
42	A"	795	791	1.00
43	A"	748	744	2.45
44	A"	247	246	0.70
45	A"	234	232	0.05
46	A"	150	149	2.45
47	A"	94	93	0.90
48	A"	66	65	0.21

Unscaled Zero Point Vibrational Energy (zpe) 34986.8 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 34783.8 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 PBEPBE/cc-pVDZ

A	B	C
0.51815	0.04194	0.04030

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.019	2.868	0.000
H2	1.981	3.418	0.000
H3	0.442	3.170	0.897
H4	0.442	3.170	-0.897
C5	1.260	1.367	0.000
H6	1.857	1.063	-0.897
H7	1.857	1.063	0.897
O8	0.000	0.710	0.000
C9	0.123	-0.704	0.000
H10	0.700	-1.048	-0.898
H11	0.700	-1.048	0.898
C12	-1.271	-1.319	0.000
H13	-1.820	-0.941	0.889
H14	-1.820	-0.941	-0.889
C15	-1.239	-2.849	0.000
H16	-0.714	-3.245	-0.895
H17	-0.714	-3.245	0.895
H18	-2.263	-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		1.1081	1.1084	1.1084	1.5196	2.1828	2.1828	2.3867	3.6829	4.0305	4.0305	4.7721	4.8327	4.8327	6.1463	6.4165	6.4165	6.9627
H2	1.1081		1.7985	1.7985	2.1733	2.5225	2.5225	3.3552	4.5213	4.7319	4.7319	5.7454	5.8509	5.8509	7.0451	7.2426	7.2426	7.9229
H3	1.1084	1.7985		1.7937	2.1730	3.1081	2.5378	2.6556	3.9895	4.5915	4.2262	4.8875	4.6919	5.0203	6.3128	6.7599	6.5182	7.0448
H4	1.1084	1.7985	1.7937		2.1730	2.5378	3.1081	2.6556	3.9895	4.2262	4.5915	4.8875	5.0203	4.6919	6.3128	6.5182	6.7599	7.0448
C5	1.5196	2.1733	2.1730	2.1730		1.1203	1.1203	1.4210	2.3630	2.6373	2.6373	3.6906	3.9498	3.9498	4.9009	5.0962	5.0962	5.8258
H6	2.1828	2.5225	3.1081	2.5378	1.1203		1.7950	2.0927	2.6337	2.4078	3.0034	4.0331	4.5528	4.1876	5.0691	5.0174	5.3278	6.0483
H7	2.1828	2.5225	2.5378	3.1081	1.1203	1.7950		2.0927	2.6337	3.0034	2.4078	4.0331	4.1876	4.5528	5.0691	5.3278	5.0174	6.0483
O8	2.3867	3.3552	2.6556	2.6556	1.4210	2.0927	2.0927		1.4195	2.0946	2.0946	2.3939	2.6127	2.6127	3.7678	4.1170	4.1170	4.5805
C9	3.6829	4.5213	3.9895	3.9895	2.3630	2.6337	2.6337	1.4195		1.1214	1.1214	1.5238	2.1499	2.1499	2.5404	2.8207	2.8207	3.5058
H10	4.0305	4.7319	4.5915	4.2262	2.6373	2.4078	3.0034	2.0946	1.1214		1.7957	2.1831	3.0913	2.5224	2.7944	2.6128	3.1686	3.8124
H11	4.0305	4.7319	4.2262	4.5915	2.6373	3.0034	2.4078	2.0946	1.1214	1.7957		2.1831	2.5224	3.0913	2.7944	3.1686	2.6128	3.8124
C12	4.7721	5.7454	4.8875	4.8875	3.6906	4.0331	4.0331	2.3939	1.5238	2.1831	2.1831		1.1111	1.1111	1.5299	2.1954	2.1954	2.1913
H13	4.8327	5.8509	4.6919	5.0203	3.9498	4.5528	4.1876	2.6127	2.1499	3.0913	2.5224	1.1111		1.7784	2.1832	3.1165	2.5555	2.5348
H14	4.8327	5.8509	5.0203	4.6919	3.9498	4.1876	4.5528	2.6127	2.1499	2.5224	3.0913	1.1111	1.7784		2.1832	2.5555	3.1165	2.5348
C15	6.1463	7.0451	6.3128	6.3128	4.9009	5.0691	5.0691	3.7678	2.5404	2.7944	2.7944	1.5299	2.1832	2.1832		1.1104	1.1104	1.1080
H16	6.4165	7.2426	6.7599	6.5182	5.0962	5.0174	5.3278	4.1170	2.8207	2.6128	3.1686	2.1954	3.1165	2.5555	1.1104		1.7893	1.7884
H17	6.4165	7.2426	6.5182	6.7599	5.0962	5.3278	5.0174	4.1170	2.8207	3.1686	2.6128	2.1954	2.5555	3.1165	1.1104	1.7893		1.7884
H18	6.9627	7.9229	7.0448	7.0448	5.8258	6.0483	6.0483	4.5805	3.5058	3.8124	3.8124	2.1913	2.5348	2.5348	1.1080	1.7884	1.7884

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	110.642	C1	C5	H7	110.642
C1	C5	O8	108.461	H2	C1	H3	108.476
H2	C1	H4	108.476	H2	C1	C5	110.622
H3	C1	H4	108.029	H3	C1	C5	110.577
H4	C1	C5	110.577	C5	O8	C9	112.588
H6	C5	H7	106.475	H6	C5	O8	110.312
H7	C5	O8	110.312	O8	C9	H10	110.506
O8	C9	H11	110.506	O8	C9	C12	108.794
C9	C12	H13	108.342	C9	C12	H14	108.342
C9	C12	C15	112.589	H10	C9	H11	106.392
H10	C9	C12	110.318	H11	C9	C12	110.318
C12	C15	H16	111.518	C12	C15	H17	111.518
C12	C15	H18	111.334	H13	C12	H14	106.313
H13	C12	C15	110.511	H14	C12	C15	110.511
H16	C15	H17	107.355	H16	C15	H18	107.445
H17	C15	H18	107.445

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.060
2	H	0.030
3	H	0.042
4	H	0.042
5	C	0.069
6	H	0.009
7	H	0.009
8	O	-0.283
9	C	0.116
10	H	0.006
11	H	0.006
12	C	-0.072
13	H	0.029
14	H	0.029
15	C	-0.070
16	H	0.033
17	H	0.033
18	H	0.032

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

	x	y	z	Total
	0.691	-0.410	0.000	0.804
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.003	1.806	0.000
y	1.806	-38.890	0.000
z	0.000	0.000	-39.776

Traceless
	x	y	z
x	0.330	1.806	0.000
y	1.806	0.500	0.000
z	0.000	0.000	-0.829

Polar
3z²-r²	-1.659
x²-y²	-0.113
xy	1.806
xz	0.000
yz	0.000

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

	x	y	z
x	9.426	1.261	0.000
y	1.261	11.462	0.000
z	0.000	0.000	8.404

<r²> (average value of r²) Å²

<r²>	288.691
(<r²>)^1/2	16.991

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

using model chemistry: PBEPBE/cc-pVDZ

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/cc-pVDZ

States and conformations

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