CCCBDB calculation results Page

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

Energy calculated at HF/aug-cc-pVTZ

	hartrees
Energy at 0K	-271.284202
Energy at 298.15K	-271.297946
Nuclear repulsion energy	251.715982

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 HF/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3223	2934	48.15
2	A'	3217	2929	54.74
3	A'	3167	2883	25.78
4	A'	3164	2881	24.50
5	A'	3152	2870	49.17
6	A'	3116	2837	103.25
7	A'	3099	2821	12.35
8	A'	1658	1509	2.14
9	A'	1640	1493	5.55
10	A'	1627	1481	4.30
11	A'	1616	1471	1.75
12	A'	1610	1466	0.85
13	A'	1590	1447	1.33
14	A'	1544	1406	40.61
15	A'	1537	1400	9.05
16	A'	1516	1380	17.14
17	A'	1452	1322	15.53
18	A'	1287	1172	195.63
19	A'	1272	1158	105.30
20	A'	1203	1095	5.73
21	A'	1135	1034	9.57
22	A'	1094	996	4.82
23	A'	979	892	9.53
24	A'	960	874	1.25
25	A'	528	481	2.87
26	A'	432	393	0.85
27	A'	328	299	0.62
28	A'	150	137	0.45
29	A"	3233	2943	51.75
30	A"	3216	2927	102.62
31	A"	3187	2902	0.00
32	A"	3131	2851	81.53
33	A"	3122	2842	24.24
34	A"	1615	1471	5.74
35	A"	1599	1455	4.93
36	A"	1431	1303	1.76
37	A"	1414	1287	2.66
38	A"	1381	1257	1.48
39	A"	1303	1186	8.26
40	A"	1277	1162	0.46
41	A"	970	883	1.28
42	A"	880	802	0.10
43	A"	816	743	0.70
44	A"	275	250	1.10
45	A"	249	227	0.01
46	A"	165	150	4.28
47	A"	97	88	1.43
48	A"	73	66	0.23

Unscaled Zero Point Vibrational Energy (zpe) 38365.9 cm^-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 34928.3 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 HF/aug-cc-pVTZ

A	B	C
0.53569	0.04261	0.04095

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

Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.869	2.893	0.000
H2	1.784	3.475	0.000
H3	0.293	3.158	0.878
H4	0.293	3.158	-0.878
C5	1.190	1.414	0.000
H6	1.782	1.157	-0.877
H7	1.782	1.157	0.877
O8	0.000	0.688	0.000
C9	0.158	-0.695	0.000
H10	0.726	-1.006	-0.877
H11	0.726	-1.006	0.877
C12	-1.205	-1.358	0.000
H13	-1.756	-1.018	0.870
H14	-1.756	-1.018	-0.870
C15	-1.112	-2.879	0.000
H16	-0.586	-3.243	-0.876
H17	-0.586	-3.243	0.876
H18	-2.099	-3.326	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		1.0841	1.0828	1.0828	1.5131	2.1485	2.1485	2.3698	3.6582	3.9995	3.9995	4.7298	4.7897	4.7897	6.1031	6.3671	6.3671	6.8914
H2	1.0841		1.7590	1.7590	2.1447	2.4781	2.4781	3.3086	4.4760	4.6875	4.6875	5.6823	5.7853	5.7853	6.9832	7.1777	7.1777	7.8316
H3	1.0828	1.7590		1.7556	2.1479	3.0494	2.4940	2.6369	3.9540	4.5395	4.1865	4.8375	4.6508	4.9685	6.2602	6.6948	6.4610	6.9667
H4	1.0828	1.7590	1.7556		2.1479	2.4940	3.0494	2.6369	3.9540	4.1865	4.5395	4.8375	4.9685	4.6508	6.2602	6.4610	6.6948	6.9667
C5	1.5131	2.1447	2.1479	2.1479		1.0892	1.0892	1.3935	2.3483	2.6163	2.6163	3.6631	3.9174	3.9174	4.8718	5.0610	5.0610	5.7696
H6	2.1485	2.4781	3.0494	2.4940	1.0892		1.7538	2.0409	2.6151	2.4079	2.9791	4.0023	4.5056	4.1530	5.0440	4.9974	5.2960	5.9946
H7	2.1485	2.4781	2.4940	3.0494	1.0892	1.7538		2.0409	2.6151	2.9791	2.4079	4.0023	4.1530	4.5056	5.0440	5.2960	4.9974	5.9946
O8	2.3698	3.3086	2.6369	2.6369	1.3935	2.0409	2.0409		1.3929	2.0418	2.0418	2.3746	2.5982	2.5982	3.7372	4.0706	4.0706	4.5304
C9	3.6582	4.4760	3.9540	3.9540	2.3483	2.6151	2.6151	1.3929		1.0901	1.0901	1.5158	2.1271	2.1271	2.5267	2.7953	2.7953	3.4665
H10	3.9995	4.6875	4.5395	4.1865	2.6163	2.4079	2.9791	2.0418	1.0901		1.7546	2.1497	3.0350	2.4813	2.7669	2.5931	3.1304	3.7590
H11	3.9995	4.6875	4.1865	4.5395	2.6163	2.9791	2.4079	2.0418	1.0901	1.7546		2.1497	2.4813	3.0350	2.7669	3.1304	2.5931	3.7590
C12	4.7298	5.6823	4.8375	4.8375	3.6631	4.0023	4.0023	2.3746	1.5158	2.1497	2.1497		1.0844	1.0844	1.5247	2.1696	2.1696	2.1622
H13	4.7897	5.7853	4.6508	4.9685	3.9174	4.5056	4.1530	2.5982	2.1271	3.0350	2.4813	1.0844		1.7408	2.1535	3.0614	2.5142	2.4912
H14	4.7897	5.7853	4.9685	4.6508	3.9174	4.1530	4.5056	2.5982	2.1271	2.4813	3.0350	1.0844	1.7408		2.1535	2.5142	3.0614	2.4912
C15	6.1031	6.9832	6.2602	6.2602	4.8718	5.0440	5.0440	3.7372	2.5267	2.7669	2.7669	1.5247	2.1535	2.1535		1.0849	1.0849	1.0831
H16	6.3671	7.1777	6.6948	6.4610	5.0610	4.9974	5.2960	4.0706	2.7953	2.5931	3.1304	2.1696	3.0614	2.5142	1.0849		1.7526	1.7501
H17	6.3671	7.1777	6.4610	6.6948	5.0610	5.2960	4.9974	4.0706	2.7953	3.1304	2.5931	2.1696	2.5142	3.0614	1.0849	1.7526		1.7501
H18	6.8914	7.8316	6.9667	6.9667	5.7696	5.9946	5.9946	4.5304	3.4665	3.7590	3.7590	2.1622	2.4912	2.4912	1.0831	1.7501	1.7501

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	110.239	C1	C5	H7	110.239
C1	C5	O8	109.168	H2	C1	H3	108.534
H2	C1	H4	108.534	H2	C1	C5	110.240
H3	C1	H4	108.316	H3	C1	C5	110.575
H4	C1	C5	110.575	C5	O8	C9	114.867
H6	C5	H7	107.229	H6	C5	O8	109.975
H7	C5	O8	109.975	O8	C9	H10	110.036
O8	C9	H11	110.036	O8	C9	C12	109.377
C9	C12	H13	108.641	C9	C12	H14	108.641
C9	C12	C15	112.403	H10	C9	H11	107.177
H10	C9	C12	110.096	H11	C9	C12	110.096
C12	C15	H16	111.367	C12	C15	H17	111.367
C12	C15	H18	110.880	H13	C12	H14	106.762
H13	C12	C15	110.108	H14	C12	C15	110.108
H16	C15	H17	107.744	H16	C15	H18	107.653
H17	C15	H18	107.653

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-1.005
2	H	0.334
3	H	0.256
4	H	0.256
5	C	-0.252
6	H	0.294
7	H	0.294
8	O	-0.535
9	C	-0.155
10	H	0.325
11	H	0.325
12	C	-0.524
13	H	0.237
14	H	0.237
15	C	-0.924
16	H	0.276
17	H	0.276
18	H	0.285

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

	x	y	z	Total
	0.978	-0.515	0.000	1.105
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.170	1.879	0.000
y	1.879	-39.414	0.000
z	0.000	0.000	-39.432

Traceless
	x	y	z
x	0.253	1.879	0.000
y	1.879	-0.113	0.000
z	0.000	0.000	-0.140

Polar
3z²-r²	-0.280
x²-y²	0.243
xy	1.879
xz	0.000
yz	0.000

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

	x	y	z
x	9.340	0.882	0.000
y	0.882	11.250	0.000
z	0.000	0.000	8.495

<r²> (average value of r²) Å²

<r²>	284.180
(<r²>)^1/2	16.858

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

using model chemistry: HF/aug-cc-pVTZ

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: HF/aug-cc-pVTZ

States and conformations

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