CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G*

	hartrees
Energy at 0K	-272.600367
Energy at 298.15K	-272.613585
Nuclear repulsion energy	248.715282

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3076	3032	24.28
2	A'	3063	3019	30.29
3	A'	2996	2953	18.17
4	A'	2986	2944	33.91
5	A'	2979	2937	20.14
6	A'	2887	2846	94.14
7	A'	2870	2829	25.28
8	A'	1520	1498	0.63
9	A'	1499	1478	6.90
10	A'	1489	1468	3.94
11	A'	1483	1462	3.11
12	A'	1475	1454	1.78
13	A'	1421	1401	5.19
14	A'	1390	1370	3.27
15	A'	1384	1364	22.80
16	A'	1358	1339	33.43
17	A'	1297	1279	13.90
18	A'	1156	1140	32.30
19	A'	1135	1119	193.05
20	A'	1093	1077	9.17
21	A'	1050	1035	4.13
22	A'	1020	1006	10.49
23	A'	896	884	5.15
24	A'	881	869	6.60
25	A'	481	474	3.12
26	A'	399	394	0.83
27	A'	298	294	0.58
28	A'	136	134	0.39
29	A"	3078	3034	25.45
30	A"	3052	3008	54.65
31	A"	3023	2980	5.89
32	A"	2907	2865	42.19
33	A"	2895	2854	95.07
34	A"	1484	1463	7.53
35	A"	1466	1445	5.73
36	A"	1286	1268	0.13
37	A"	1268	1250	1.29
38	A"	1239	1221	1.48
39	A"	1177	1161	6.85
40	A"	1149	1133	0.70
41	A"	887	874	1.63
42	A"	809	797	1.10
43	A"	755	744	2.38
44	A"	253	250	0.69
45	A"	236	233	0.01
46	A"	154	152	2.89
47	A"	100	98	1.06
48	A"	69	68	0.27

Unscaled Zero Point Vibrational Energy (zpe) 35502.3 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 34994.6 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/6-31G*

A	B	C
0.52027	0.04190	0.04026

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

Geometric Data calculated at PBEPBE/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.034	2.866	0.000
H2	1.997	3.404	0.000
H3	0.464	3.170	0.893
H4	0.464	3.170	-0.893
C5	1.264	1.361	0.000
H6	1.856	1.056	-0.894
H7	1.856	1.056	0.894
O8	0.000	0.712	0.000
C9	0.119	-0.703	0.000
H10	0.690	-1.047	-0.894
H11	0.690	-1.047	0.894
C12	-1.279	-1.315	0.000
H13	-1.825	-0.941	0.886
H14	-1.825	-0.941	-0.886
C15	-1.247	-2.847	0.000
H16	-0.724	-3.239	-0.891
H17	-0.724	-3.239	0.891
H18	-2.267	-3.267	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		1.1031	1.1027	1.1027	1.5220	2.1791	2.1791	2.3894	3.6849	4.0285	4.0285	4.7784	4.8429	4.8429	6.1517	6.4154	6.4154	6.9652
H2	1.1031		1.7904	1.7904	2.1699	2.5158	2.5158	3.3519	4.5165	4.7241	4.7241	5.7449	5.8543	5.8543	7.0427	7.2339	7.2339	7.9175
H3	1.1027	1.7904		1.7862	2.1701	3.0981	2.5308	2.6557	3.9897	4.5854	4.2227	4.8937	4.7049	5.0300	6.3187	6.7577	6.5179	7.0490
H4	1.1027	1.7904	1.7862		2.1701	2.5308	3.0981	2.6557	3.9897	4.2227	4.5854	4.8937	5.0300	4.7049	6.3187	6.5179	6.7577	7.0490
C5	1.5220	2.1699	2.1701	2.1701		1.1144	1.1144	1.4214	2.3614	2.6324	2.6324	3.6924	3.9534	3.9534	4.9009	5.0905	5.0905	5.8218
H6	2.1791	2.5158	3.0981	2.5308	1.1144		1.7876	2.0885	2.6294	2.4047	2.9966	4.0314	4.5502	4.1878	5.0659	5.0108	5.3192	6.0406
H7	2.1791	2.5158	2.5308	3.0981	1.1144	1.7876		2.0885	2.6294	2.9966	2.4047	4.0314	4.1878	4.5502	5.0659	5.3192	5.0108	6.0406
O8	2.3894	3.3519	2.6557	2.6557	1.4214	2.0885	2.0885		1.4205	2.0905	2.0905	2.3970	2.6168	2.6168	3.7713	4.1146	4.1146	4.5797
C9	3.6849	4.5165	3.9897	3.9897	2.3614	2.6294	2.6294	1.4205		1.1154	1.1154	1.5259	2.1490	2.1490	2.5418	2.8168	2.8168	3.5019
H10	4.0285	4.7241	4.5854	4.2227	2.6324	2.4047	2.9966	2.0905	1.1154		1.7884	2.1795	3.0829	2.5171	2.7915	2.6089	3.1612	3.8043
H11	4.0285	4.7241	4.2227	4.5854	2.6324	2.9966	2.4047	2.0905	1.1154	1.7884		2.1795	2.5171	3.0829	2.7915	3.1612	2.6089	3.8043
C12	4.7784	5.7449	4.8937	4.8937	3.6924	4.0314	4.0314	2.3970	1.5259	2.1795	2.1795		1.1054	1.1054	1.5325	2.1918	2.1918	2.1878
H13	4.8429	5.8543	4.7049	5.0300	3.9534	4.5502	4.1878	2.6168	2.1490	3.0829	2.5171	1.1054		1.7717	2.1797	3.1062	2.5477	2.5280
H14	4.8429	5.8543	5.0300	4.7049	3.9534	4.1878	4.5502	2.6168	2.1490	2.5171	3.0829	1.1054	1.7717		2.1797	2.5477	3.1062	2.5280
C15	6.1517	7.0427	6.3187	6.3187	4.9009	5.0659	5.0659	3.7713	2.5418	2.7915	2.7915	1.5325	2.1797	2.1797		1.1048	1.1048	1.1029
H16	6.4154	7.2339	6.7577	6.5179	5.0905	5.0108	5.3192	4.1146	2.8168	2.6089	3.1612	2.1918	3.1062	2.5477	1.1048		1.7822	1.7814
H17	6.4154	7.2339	6.5179	6.7577	5.0905	5.3192	5.0108	4.1146	2.8168	3.1612	2.6089	2.1918	2.5477	3.1062	1.1048	1.7822		1.7814
H18	6.9652	7.9175	7.0490	7.0490	5.8218	6.0406	6.0406	4.5797	3.5019	3.8043	3.8043	2.1878	2.5280	2.5280	1.1029	1.7814	1.7814

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	110.538	C1	C5	H7	110.538
C1	C5	O8	108.489	H2	C1	H3	108.522
H2	C1	H4	108.522	H2	C1	C5	110.489
H3	C1	H4	108.186	H3	C1	C5	110.524
H4	C1	C5	110.524	C5	O8	C9	112.388
H6	C5	H7	106.658	H6	C5	O8	110.311
H7	C5	O8	110.311	O8	C9	H10	110.469
O8	C9	H11	110.469	O8	C9	C12	108.837
C9	C12	H13	108.452	C9	C12	H14	108.452
C9	C12	C15	112.419	H10	C9	H11	106.577
H10	C9	C12	110.240	H11	C9	C12	110.240
C12	C15	H16	111.384	C12	C15	H17	111.384
C12	C15	H18	111.188	H13	C12	H14	106.522
H13	C12	C15	110.395	H14	C12	C15	110.395
H16	C15	H17	107.515	H16	C15	H18	107.586
H17	C15	H18	107.586

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.497
2	H	0.156
3	H	0.171
4	H	0.171
5	C	-0.050
6	H	0.128
7	H	0.128
8	O	-0.424
9	C	-0.042
10	H	0.124
11	H	0.124
12	C	-0.300
13	H	0.161
14	H	0.161
15	C	-0.493
16	H	0.158
17	H	0.158
18	H	0.164

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

	x	y	z	Total
	0.746	-0.459	0.000	0.876
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.474	1.888	0.000
y	1.888	-38.308	0.000
z	0.000	0.000	-39.302

Traceless
	x	y	z
x	0.331	1.888	0.000
y	1.888	0.580	0.000
z	0.000	0.000	-0.911

Polar
3z²-r²	-1.821
x²-y²	-0.166
xy	1.888
xz	0.000
yz	0.000

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

	x	y	z
x	8.797	1.205	0.000
y	1.205	10.580	0.000
z	0.000	0.000	7.930

<r²> (average value of r²) Å²

<r²>	288.445
(<r²>)^1/2	16.984

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

using model chemistry: PBEPBE/6-31G*

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/6-31G*

States and conformations

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