CCCBDB calculation results Page

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

Energy calculated at HF/6-31G(2df,p)

	hartrees
Energy at 0K	-271.213681
Energy at 298.15K	-271.227392
Nuclear repulsion energy	251.585357

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3243	2937	44.40
2	A'	3235	2930	49.48
3	A'	3179	2879	25.85
4	A'	3175	2875	22.18
5	A'	3162	2863	43.96
6	A'	3122	2827	94.38
7	A'	3103	2810	10.40
8	A'	1664	1507	0.56
9	A'	1643	1488	6.64
10	A'	1628	1474	3.85
11	A'	1618	1465	1.90
12	A'	1611	1459	0.37
13	A'	1593	1443	2.28
14	A'	1547	1400	51.80
15	A'	1538	1392	8.41
16	A'	1516	1372	19.00
17	A'	1449	1312	18.99
18	A'	1295	1172	230.21
19	A'	1276	1155	53.59
20	A'	1201	1087	5.38
21	A'	1136	1029	8.13
22	A'	1096	992	4.18
23	A'	978	885	9.32
24	A'	960	870	0.66
25	A'	526	476	2.81
26	A'	433	392	0.89
27	A'	326	295	0.57
28	A'	149	135	0.41
29	A"	3252	2945	46.42
30	A"	3233	2928	95.25
31	A"	3206	2903	0.23
32	A"	3143	2846	91.40
33	A"	3132	2836	25.70
34	A"	1617	1465	4.75
35	A"	1601	1450	3.22
36	A"	1428	1293	1.52
37	A"	1412	1279	2.55
38	A"	1379	1249	1.70
39	A"	1307	1183	8.65
40	A"	1279	1158	0.45
41	A"	967	875	1.39
42	A"	877	795	0.11
43	A"	814	737	0.69
44	A"	274	248	1.14
45	A"	250	227	0.00
46	A"	165	150	3.99
47	A"	96	87	1.22
48	A"	73	66	0.27

Unscaled Zero Point Vibrational Energy (zpe) 38454.2 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 34820.3 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/6-31G(2df,p)

A	B	C
0.53209	0.04265	0.04097

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.842	2.898	0.000
H2	1.748	3.496	0.000
H3	0.259	3.152	0.879
H4	0.259	3.152	-0.879
C5	1.183	1.421	0.000
H6	1.782	1.171	-0.878
H7	1.782	1.171	0.878
O8	0.000	0.686	0.000
C9	0.170	-0.695	0.000
H10	0.741	-1.006	-0.878
H11	0.741	-1.006	0.878
C12	-1.194	-1.362	0.000
H13	-1.745	-1.021	0.872
H14	-1.745	-1.021	-0.872
C15	-1.099	-2.886	0.000
H16	-0.571	-3.250	-0.878
H17	-0.571	-3.250	0.878
H18	-2.087	-3.336	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		1.0860	1.0849	1.0849	1.5162	2.1532	2.1532	2.3666	3.6551	4.0027	4.0027	4.7217	4.7763	4.7763	6.1017	6.3692	6.3692	6.8879
H2	1.0860		1.7630	1.7630	2.1512	2.4855	2.4855	3.3094	4.4782	4.6962	4.6962	5.6798	5.7767	5.7767	6.9892	7.1876	7.1876	7.8351
H3	1.0849	1.7630		1.7586	2.1502	3.0544	2.4984	2.6309	3.9471	4.5398	4.1859	4.8234	4.6298	4.9499	6.2519	6.6907	6.4558	6.9553
H4	1.0849	1.7630	1.7586		2.1502	2.4984	3.0544	2.6309	3.9471	4.1859	4.5398	4.8234	4.9499	4.6298	6.2519	6.4558	6.6907	6.9553
C5	1.5162	2.1512	2.1502	2.1502		1.0917	1.0917	1.3921	2.3452	2.6180	2.6180	3.6596	3.9108	3.9108	4.8744	5.0657	5.0657	5.7721
H6	2.1532	2.4855	3.0544	2.4984	1.0917		1.7556	2.0444	2.6169	2.4129	2.9841	4.0052	4.5062	4.1526	5.0532	5.0081	5.3069	6.0043
H7	2.1532	2.4855	2.4984	3.0544	1.0917	1.7556		2.0444	2.6169	2.9841	2.4129	4.0052	4.1526	4.5062	5.0532	5.3069	5.0081	6.0043
O8	2.3666	3.3094	2.6309	2.6309	1.3921	2.0444	2.0444		1.3914	2.0453	2.0453	2.3710	2.5925	2.5925	3.7381	4.0732	4.0732	4.5315
C9	3.6551	4.4782	3.9471	3.9471	2.3452	2.6169	2.6169	1.3914		1.0925	1.0925	1.5187	2.1297	2.1297	2.5329	2.8017	2.8017	3.4744
H10	4.0027	4.6962	4.5398	4.1859	2.6180	2.4129	2.9841	2.0453	1.0925		1.7561	2.1545	3.0404	2.4862	2.7739	2.5996	3.1371	3.7681
H11	4.0027	4.6962	4.1859	4.5398	2.6180	2.9841	2.4129	2.0453	1.0925	1.7561		2.1545	2.4862	3.0404	2.7739	3.1371	2.5996	3.7681
C12	4.7217	5.6798	4.8234	4.8234	3.6596	4.0052	4.0052	2.3710	1.5187	2.1545	2.1545		1.0865	1.0865	1.5273	2.1731	2.1731	2.1665
H13	4.7763	5.7767	4.6298	4.9499	3.9108	4.5062	4.1526	2.5925	2.1297	3.0404	2.4862	1.0865		1.7439	2.1582	3.0673	2.5192	2.4973
H14	4.7763	5.7767	4.9499	4.6298	3.9108	4.1526	4.5062	2.5925	2.1297	2.4862	3.0404	1.0865	1.7439		2.1582	2.5192	3.0673	2.4973
C15	6.1017	6.9892	6.2519	6.2519	4.8744	5.0532	5.0532	3.7381	2.5329	2.7739	2.7739	1.5273	2.1582	2.1582		1.0870	1.0870	1.0852
H16	6.3692	7.1876	6.6907	6.4558	5.0657	5.0081	5.3069	4.0732	2.8017	2.5996	3.1371	2.1731	3.0673	2.5192	1.0870		1.7557	1.7538
H17	6.3692	7.1876	6.4558	6.6907	5.0657	5.3069	5.0081	4.0732	2.8017	3.1371	2.5996	2.1731	2.5192	3.0673	1.0870	1.7557		1.7538
H18	6.8879	7.8351	6.9553	6.9553	5.7721	6.0043	6.0043	4.5315	3.4744	3.7681	3.7681	2.1665	2.4973	2.4973	1.0852	1.7538	1.7538

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	110.252	C1	C5	H7	110.252
C1	C5	O8	108.858	H2	C1	H3	108.607
H2	C1	H4	108.607	H2	C1	C5	110.434
H3	C1	H4	108.289	H3	C1	C5	110.420
H4	C1	C5	110.420	C5	O8	C9	114.818
H6	C5	H7	107.045	H6	C5	O8	110.213
H7	C5	O8	110.213	O8	C9	H10	110.276
O8	C9	H11	110.276	O8	C9	C12	109.046
C9	C12	H13	108.526	C9	C12	H14	108.526
C9	C12	C15	112.518	H10	C9	H11	106.971
H10	C9	C12	110.129	H11	C9	C12	110.129
C12	C15	H16	111.333	C12	C15	H17	111.333
C12	C15	H18	110.915	H13	C12	H14	106.741
H13	C12	C15	110.170	H14	C12	C15	110.170
H16	C15	H17	107.722	H16	C15	H18	107.682
H17	C15	H18	107.682

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.412
2	H	0.129
3	H	0.143
4	H	0.143
5	C	0.012
6	H	0.103
7	H	0.103
8	O	-0.454
9	C	0.023
10	H	0.101
11	H	0.101
12	C	-0.230
13	H	0.130
14	H	0.130
15	C	-0.423
16	H	0.131
17	H	0.131
18	H	0.138

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

	x	y	z	Total
	0.928	-0.474	0.000	1.042
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.723	1.706	0.000
y	1.706	-38.940	0.000
z	0.000	0.000	-39.199

Traceless
	x	y	z
x	0.346	1.706	0.000
y	1.706	0.022	0.000
z	0.000	0.000	-0.368

Polar
3z²-r²	-0.736
x²-y²	0.216
xy	1.706
xz	0.000
yz	0.000

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

	x	y	z
x	8.212	0.847	0.000
y	0.847	9.860	0.000
z	0.000	0.000	7.666

<r²> (average value of r²) Å²

<r²>	283.875
(<r²>)^1/2	16.849

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

using model chemistry: HF/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

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