CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-272.600367
Energy at 298.15K	-272.613569
Nuclear repulsion energy	248.729066

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3076	3025	24.36
2	A'	3064	3014	30.27
3	A'	2996	2947	18.20
4	A'	2988	2938	34.06
5	A'	2981	2932	19.92
6	A'	2889	2842	94.41
7	A'	2871	2824	24.53
8	A'	1519	1494	0.62
9	A'	1498	1474	6.46
10	A'	1489	1464	4.11
11	A'	1483	1458	3.03
12	A'	1474	1450	1.84
13	A'	1421	1397	4.47
14	A'	1391	1368	3.86
15	A'	1384	1361	23.84
16	A'	1357	1335	32.28
17	A'	1299	1277	14.17
18	A'	1156	1137	31.35
19	A'	1135	1116	193.87
20	A'	1093	1075	8.47
21	A'	1049	1031	4.34
22	A'	1020	1003	10.56
23	A'	896	882	5.09
24	A'	881	866	6.63
25	A'	482	474	3.07
26	A'	399	393	0.83
27	A'	299	294	0.58
28	A'	135	133	0.38
29	A"	3078	3027	25.50
30	A"	3053	3003	54.38
31	A"	3024	2974	6.13
32	A"	2909	2861	45.21
33	A"	2897	2850	91.52
34	A"	1483	1459	7.48
35	A"	1466	1442	5.76
36	A"	1287	1265	0.11
37	A"	1266	1245	1.27
38	A"	1239	1219	1.48
39	A"	1177	1157	6.84
40	A"	1148	1129	0.76
41	A"	886	871	1.64
42	A"	807	794	1.11
43	A"	754	742	2.36
44	A"	254	250	0.71
45	A"	232	228	0.00
46	A"	153	150	2.79
47	A"	96	95	1.11
48	A"	68	67	0.29

Unscaled Zero Point Vibrational Energy (zpe) 35499.9 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 34914.2 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 PBEPBEultrafine/6-31G*

A	B	C
0.52026	0.04191	0.04027

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.036	2.865	0.000
H2	1.998	3.403	0.000
H3	0.465	3.169	0.893
H4	0.465	3.169	-0.893
C5	1.265	1.361	0.000
H6	1.856	1.055	-0.894
H7	1.856	1.055	0.894
O8	0.000	0.712	0.000
C9	0.119	-0.704	0.000
H10	0.690	-1.047	-0.894
H11	0.690	-1.047	0.894
C12	-1.279	-1.314	0.000
H13	-1.824	-0.940	0.886
H14	-1.824	-0.940	-0.886
C15	-1.249	-2.846	0.000
H16	-0.727	-3.239	-0.891
H17	-0.727	-3.239	0.891
H18	-2.269	-3.265	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		1.1030	1.1025	1.1025	1.5217	2.1791	2.1791	2.3887	3.6844	4.0272	4.0272	4.7774	4.8416	4.8416	6.1511	6.4159	6.4159	6.9636
H2	1.1030		1.7900	1.7900	2.1699	2.5166	2.5166	3.3517	4.5163	4.7234	4.7234	5.7442	5.8532	5.8532	7.0426	7.2350	7.2350	7.9163
H3	1.1025	1.7900		1.7860	2.1698	3.0979	2.5307	2.6547	3.9890	4.5841	4.2213	4.8925	4.7035	5.0285	6.3178	6.7578	6.5181	7.0469
H4	1.1025	1.7900	1.7860		2.1698	2.5307	3.0979	2.6547	3.9890	4.2213	4.5841	4.8925	5.0285	4.7035	6.3178	6.5181	6.7578	7.0469
C5	1.5217	2.1699	2.1698	2.1698		1.1140	1.1140	1.4219	2.3613	2.6316	2.6316	3.6920	3.9529	3.9529	4.9010	5.0917	5.0917	5.8212
H6	2.1791	2.5166	3.0979	2.5307	1.1140		1.7875	2.0883	2.6284	2.4032	2.9953	4.0301	4.5488	4.1863	5.0653	5.0113	5.3197	6.0393
H7	2.1791	2.5166	2.5307	3.0979	1.1140	1.7875		2.0883	2.6284	2.9953	2.4032	4.0301	4.1863	4.5488	5.0653	5.3197	5.0113	6.0393
O8	2.3887	3.3517	2.6547	2.6547	1.4219	2.0883	2.0883		1.4209	2.0903	2.0903	2.3965	2.6159	2.6159	3.7713	4.1157	4.1157	4.5787
C9	3.6844	4.5163	3.9890	3.9890	2.3613	2.6284	2.6284	1.4209		1.1152	1.1152	1.5257	2.1487	2.1487	2.5420	2.8178	2.8178	3.5016
H10	4.0272	4.7234	4.5841	4.2213	2.6316	2.4032	2.9953	2.0903	1.1152		1.7884	2.1794	3.0826	2.5168	2.7925	2.6110	3.1630	3.8048
H11	4.0272	4.7234	4.2213	4.5841	2.6316	2.9953	2.4032	2.0903	1.1152	1.7884		2.1794	2.5168	3.0826	2.7925	3.1630	2.6110	3.8048
C12	4.7774	5.7442	4.8925	4.8925	3.6920	4.0301	4.0301	2.3965	1.5257	2.1794	2.1794		1.1053	1.1053	1.5324	2.1920	2.1920	2.1871
H13	4.8416	5.8532	4.7035	5.0285	3.9529	4.5488	4.1863	2.6159	2.1487	3.0826	2.5168	1.1053		1.7714	2.1794	3.1061	2.5478	2.5270
H14	4.8416	5.8532	5.0285	4.7035	3.9529	4.1863	4.5488	2.6159	2.1487	2.5168	3.0826	1.1053	1.7714		2.1794	2.5478	3.1061	2.5270
C15	6.1511	7.0426	6.3178	6.3178	4.9010	5.0653	5.0653	3.7713	2.5420	2.7925	2.7925	1.5324	2.1794	2.1794		1.1047	1.1047	1.1028
H16	6.4159	7.2350	6.7578	6.5181	5.0917	5.0113	5.3197	4.1157	2.8178	2.6110	3.1630	2.1920	3.1061	2.5478	1.1047		1.7820	1.7810
H17	6.4159	7.2350	6.5181	6.7578	5.0917	5.3197	5.0113	4.1157	2.8178	3.1630	2.6110	2.1920	2.5478	3.1061	1.1047	1.7820		1.7810
H18	6.9636	7.9163	7.0469	7.0469	5.8212	6.0393	6.0393	4.5787	3.5016	3.8048	3.8048	2.1871	2.5270	2.5270	1.1028	1.7810	1.7810

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	110.576	C1	C5	H7	110.576
C1	C5	O8	108.438	H2	C1	H3	108.508
H2	C1	H4	108.508	H2	C1	C5	110.515
H3	C1	H4	108.181	H3	C1	C5	110.527
H4	C1	C5	110.527	C5	O8	C9	112.329
H6	C5	H7	106.696	H6	C5	O8	110.279
H7	C5	O8	110.279	O8	C9	H10	110.446
O8	C9	H11	110.446	O8	C9	C12	108.796
C9	C12	H13	108.450	C9	C12	H14	108.450
C9	C12	C15	112.452	H10	C9	H11	106.618
H10	C9	C12	110.264	H11	C9	C12	110.264
C12	C15	H16	111.418	C12	C15	H17	111.418
C12	C15	H18	111.148	H13	C12	H14	106.511
H13	C12	C15	110.385	H14	C12	C15	110.385
H16	C15	H17	107.521	H16	C15	H18	107.569
H17	C15	H18	107.569

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/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
	0.747	-0.460	0.000	0.877
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.470	1.887	0.000
y	1.887	-38.309	0.000
z	0.000	0.000	-39.297

Traceless
	x	y	z
x	0.334	1.887	0.000
y	1.887	0.574	0.000
z	0.000	0.000	-0.908

Polar
3z²-r²	-1.816
x²-y²	-0.160
xy	1.887
xz	0.000
yz	0.000

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

	x	y	z
x	8.795	1.206	0.000
y	1.206	10.577	0.000
z	0.000	0.000	7.928

<r²> (average value of r²) Å²

<r²>	288.395
(<r²>)^1/2	16.982

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

using model chemistry: PBEPBEultrafine/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: PBEPBEultrafine/6-31G*

States and conformations

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