CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-271.290192
Energy at 298.15K	-271.303919
HF Energy	-271.290192
Nuclear repulsion energy	251.766829

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3227	2925	49.06
2	A'	3220	2919	55.06
3	A'	3170	2873	26.82
4	A'	3167	2870	24.21
5	A'	3155	2859	49.29
6	A'	3119	2827	103.13
7	A'	3101	2811	11.85
8	A'	1660	1504	1.66
9	A'	1642	1488	5.84
10	A'	1627	1475	4.75
11	A'	1616	1465	1.94
12	A'	1611	1460	0.83
13	A'	1591	1442	1.49
14	A'	1545	1400	43.74
15	A'	1538	1394	8.37
16	A'	1517	1375	17.34
17	A'	1452	1316	14.97
18	A'	1288	1167	206.45
19	A'	1273	1154	94.91
20	A'	1202	1090	5.58
21	A'	1135	1029	9.60
22	A'	1094	992	4.72
23	A'	980	888	9.85
24	A'	960	871	1.15
25	A'	529	479	2.92
26	A'	433	392	0.85
27	A'	328	297	0.61
28	A'	150	136	0.41
29	A"	3236	2933	52.55
30	A"	3219	2917	103.84
31	A"	3191	2892	0.03
32	A"	3134	2841	85.16
33	A"	3125	2832	24.65
34	A"	1616	1464	5.92
35	A"	1599	1449	4.75
36	A"	1431	1297	1.95
37	A"	1414	1282	2.84
38	A"	1381	1252	1.53
39	A"	1304	1182	8.49
40	A"	1278	1158	0.43
41	A"	970	880	1.31
42	A"	881	798	0.08
43	A"	817	740	0.66
44	A"	276	250	1.09
45	A"	250	226	0.01
46	A"	165	149	4.14
47	A"	97	88	1.34
48	A"	73	67	0.26

Unscaled Zero Point Vibrational Energy (zpe) 38390.1 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 34796.7 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/Def2TZVPP

A	B	C
0.53535	0.04264	0.04098

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.893	2.882	0.000
H2	1.811	3.458	0.000
H3	0.319	3.150	0.877
H4	0.319	3.150	-0.877
C5	1.200	1.403	0.000
H6	1.785	1.133	-0.876
H7	1.785	1.133	0.876
O8	0.000	0.690	0.000
C9	0.153	-0.696	0.000
H10	0.721	-1.002	-0.877
H11	0.721	-1.002	0.877
C12	-1.213	-1.347	0.000
H13	-1.760	-1.002	0.870
H14	-1.760	-1.002	-0.870
C15	-1.133	-2.868	0.000
H16	-0.610	-3.236	-0.876
H17	-0.610	-3.236	0.876
H18	-2.122	-3.307	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		1.0835	1.0821	1.0821	1.5109	2.1497	2.1497	2.3667	3.6537	3.9859	3.9859	4.7247	4.7836	4.7836	6.0960	6.3600	6.3600	6.8843
H2	1.0835		1.7581	1.7581	2.1439	2.4841	2.4841	3.3073	4.4722	4.6744	4.6744	5.6774	5.7793	5.7793	6.9767	7.1712	7.1712	7.8249
H3	1.0821	1.7581		1.7542	2.1446	3.0481	2.4932	2.6308	3.9482	4.5255	4.1718	4.8313	4.6435	4.9612	6.2520	6.6865	6.4527	6.9583
H4	1.0821	1.7581	1.7542		2.1446	2.4932	3.0481	2.6308	3.9482	4.1718	4.5255	4.8313	4.9612	4.6435	6.2520	6.4527	6.6865	6.9583
C5	1.5109	2.1439	2.1446	2.1446		1.0875	1.0875	1.3957	2.3452	2.6044	2.6044	3.6587	3.9120	3.9120	4.8660	5.0553	5.0553	5.7635
H6	2.1497	2.4841	3.0481	2.4932	1.0875		1.7530	2.0373	2.6033	2.3863	2.9612	3.9888	4.4920	4.1387	5.0289	4.9822	5.2814	5.9791
H7	2.1497	2.4841	2.4932	3.0481	1.0875	1.7530		2.0373	2.6033	2.9612	2.3863	3.9888	4.1387	4.4920	5.0289	5.2814	4.9822	5.9791
O8	2.3667	3.3073	2.6308	2.6308	1.3957	2.0373	2.0373		1.3947	2.0380	2.0380	2.3714	2.5921	2.5921	3.7338	4.0682	4.0682	4.5255
C9	3.6537	4.4722	3.9482	3.9482	2.3452	2.6033	2.6033	1.3947		1.0884	1.0884	1.5139	2.1242	2.1242	2.5239	2.7926	2.7926	3.4634
H10	3.9859	4.6744	4.5255	4.1718	2.6044	2.3863	2.9612	2.0380	1.0884		1.7538	2.1513	3.0341	2.4809	2.7719	2.5995	3.1351	3.7632
H11	3.9859	4.6744	4.1718	4.5255	2.6044	2.9612	2.3863	2.0380	1.0884	1.7538		2.1513	2.4809	3.0341	2.7719	3.1351	2.5995	3.7632
C12	4.7247	5.6774	4.8313	4.8313	3.6587	3.9888	3.9888	2.3714	1.5139	2.1513	2.1513		1.0838	1.0838	1.5224	2.1672	2.1672	2.1602
H13	4.7836	5.7793	4.6435	4.9612	3.9120	4.4920	4.1387	2.5921	2.1242	3.0341	2.4809	1.0838		1.7394	2.1516	3.0590	2.5122	2.4897
H14	4.7836	5.7793	4.9612	4.6435	3.9120	4.1387	4.4920	2.5921	2.1242	2.4809	3.0341	1.0838	1.7394		2.1516	2.5122	3.0590	2.4897
C15	6.0960	6.9767	6.2520	6.2520	4.8660	5.0289	5.0289	3.7338	2.5239	2.7719	2.7719	1.5224	2.1516	2.1516		1.0844	1.0844	1.0825
H16	6.3600	7.1712	6.6865	6.4527	5.0553	4.9822	5.2814	4.0682	2.7926	2.5995	3.1351	2.1672	3.0590	2.5122	1.0844		1.7515	1.7491
H17	6.3600	7.1712	6.4527	6.6865	5.0553	5.2814	4.9822	4.0682	2.7926	3.1351	2.5995	2.1672	2.5122	3.0590	1.0844	1.7515		1.7491
H18	6.8843	7.8249	6.9583	6.9583	5.7635	5.9791	5.9791	4.5255	3.4634	3.7632	3.7632	2.1602	2.4897	2.4897	1.0825	1.7491	1.7491

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	110.589	C1	C5	H7	110.589
C1	C5	O8	108.963	H2	C1	H3	108.546
H2	C1	H4	108.546	H2	C1	C5	110.365
H3	C1	H4	108.300	H3	C1	C5	110.509
H4	C1	C5	110.509	C5	O8	C9	114.377
H6	C5	H7	107.412	H6	C5	O8	109.635
H7	C5	O8	109.635	O8	C9	H10	109.700
O8	C9	H11	109.700	O8	C9	C12	109.163
C9	C12	H13	108.582	C9	C12	H14	108.582
C9	C12	C15	112.452	H10	C9	H11	107.351
H10	C9	C12	110.453	H11	C9	C12	110.453
C12	C15	H16	111.366	C12	C15	H17	111.366
C12	C15	H18	110.917	H13	C12	H14	106.730
H13	C12	C15	110.155	H14	C12	C15	110.155
H16	C15	H17	107.722	H16	C15	H18	107.645
H17	C15	H18	107.645

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.161
2	H	0.043
3	H	0.057
4	H	0.057
5	C	0.151
6	H	0.024
7	H	0.024
8	O	-0.394
9	C	0.136
10	H	0.023
11	H	0.023
12	C	-0.011
13	H	0.032
14	H	0.032
15	C	-0.196
16	H	0.048
17	H	0.048
18	H	0.064

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

	x	y	z	Total
	0.963	-0.499	0.000	1.085
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.163	1.848	0.000
y	1.848	-39.414	0.000
z	0.000	0.000	-39.484

Traceless
	x	y	z
x	0.286	1.848	0.000
y	1.848	-0.090	0.000
z	0.000	0.000	-0.195

Polar
3z²-r²	-0.391
x²-y²	0.251
xy	1.848
xz	0.000
yz	0.000

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

	x	y	z
x	9.073	0.883	0.000
y	0.883	10.918	0.000
z	0.000	0.000	8.349

<r²> (average value of r²) Å²

<r²>	284.040
(<r²>)^1/2	16.853

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

using model chemistry: HF/Def2TZVPP

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/Def2TZVPP

States and conformations

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