CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-273.087484
Energy at 298.15K	-273.100821
HF Energy	-273.087484
Nuclear repulsion energy	249.871076

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 B3LYPultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3098	2997	27.29
2	A'	3090	2989	34.02
3	A'	3035	2936	21.25
4	A'	3030	2932	30.98
5	A'	3022	2924	24.89
6	A'	2955	2859	93.87
7	A'	2940	2845	23.59
8	A'	1530	1481	3.09
9	A'	1517	1468	4.87
10	A'	1506	1457	3.15
11	A'	1500	1451	2.08
12	A'	1494	1445	1.81
13	A'	1448	1400	2.51
14	A'	1416	1370	8.29
15	A'	1410	1364	11.49
16	A'	1391	1346	22.08
17	A'	1337	1293	9.06
18	A'	1173	1135	17.15
19	A'	1140	1103	219.76
20	A'	1113	1076	17.82
21	A'	1053	1019	6.34
22	A'	1022	988	9.34
23	A'	912	882	6.20
24	A'	891	862	6.54
25	A'	494	478	2.93
26	A'	403	390	0.78
27	A'	307	297	0.66
28	A'	140	135	0.44
29	A"	3103	3002	29.07
30	A"	3083	2982	62.22
31	A"	3056	2957	2.60
32	A"	2972	2876	40.49
33	A"	2963	2866	64.70
34	A"	1501	1453	6.71
35	A"	1484	1436	5.99
36	A"	1320	1277	0.43
37	A"	1299	1257	2.09
38	A"	1271	1229	1.27
39	A"	1197	1158	6.64
40	A"	1173	1134	0.62
41	A"	906	877	1.15
42	A"	824	797	0.48
43	A"	765	740	1.40
44	A"	248	240	0.71
45	A"	228	221	0.00
46	A"	151	146	3.41
47	A"	95	92	1.45
48	A"	68	65	0.26

Unscaled Zero Point Vibrational Energy (zpe) 36033.8 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 34862.7 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 B3LYPultrafine/aug-cc-pVTZ

A	B	C
0.53037	0.04202	0.04040

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.937	2.896	0.000
H2	1.869	3.462	0.000
H3	0.363	3.174	0.883
H4	0.363	3.174	-0.883
C5	1.223	1.406	0.000
H6	1.817	1.132	-0.884
H7	1.817	1.132	0.884
O8	0.000	0.700	0.000
C9	0.139	-0.704	0.000
H10	0.708	-1.030	-0.884
H11	0.708	-1.030	0.884
C12	-1.237	-1.351	0.000
H13	-1.785	-0.999	0.876
H14	-1.785	-0.999	-0.876
C15	-1.166	-2.878	0.000
H16	-0.642	-3.252	-0.881
H17	-0.642	-3.252	0.881
H18	-2.165	-3.315	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		1.0905	1.0899	1.0899	1.5175	2.1601	2.1601	2.3877	3.6877	4.0307	4.0307	4.7712	4.8322	4.8322	6.1452	6.4087	6.4087	6.9425
H2	1.0905		1.7697	1.7697	2.1559	2.4928	2.4928	3.3353	4.5114	4.7233	4.7233	5.7285	5.8331	5.8331	7.0294	7.2228	7.2228	7.8870
H3	1.0899	1.7697		1.7670	2.1561	3.0672	2.5071	2.6526	3.9845	4.5738	4.2185	4.8808	4.6940	5.0130	6.3049	6.7401	6.5049	7.0203
H4	1.0899	1.7697	1.7670		2.1561	2.5071	3.0672	2.6526	3.9845	4.2185	4.5738	4.8808	5.0130	4.6940	6.3049	6.5049	6.7401	7.0203
C5	1.5175	2.1559	2.1561	2.1561		1.0993	1.0993	1.4118	2.3718	2.6416	2.6416	3.6945	3.9494	3.9494	4.9048	5.0941	5.0941	5.8103
H6	2.1601	2.4928	3.0672	2.5071	1.0993		1.7673	2.0658	2.6393	2.4296	3.0046	4.0336	4.5399	4.1849	5.0752	5.0266	5.3275	6.0339
H7	2.1601	2.4928	2.5071	3.0672	1.0993	1.7673		2.0658	2.6393	3.0046	2.4296	4.0336	4.1849	4.5399	5.0752	5.3275	5.0266	6.0339
O8	2.3877	3.3353	2.6526	2.6526	1.4118	2.0658	2.0658		1.4112	2.0674	2.0674	2.3951	2.6155	2.6155	3.7632	4.0998	4.0998	4.5614
C9	3.6877	4.5114	3.9845	3.9845	2.3718	2.6393	2.6393	1.4112		1.1002	1.1002	1.5207	2.1350	2.1350	2.5356	2.8070	2.8070	3.4821
H10	4.0307	4.7233	4.5738	4.2185	2.6416	2.4296	3.0046	2.0674	1.1002		1.7680	2.1602	3.0517	2.4930	2.7766	2.6003	3.1429	3.7757
H11	4.0307	4.7233	4.2185	4.5738	2.6416	3.0046	2.4296	2.0674	1.1002	1.7680		2.1602	2.4930	3.0517	2.7766	3.1429	2.6003	3.7757
C12	4.7712	5.7285	4.8808	4.8808	3.6945	4.0336	4.0336	2.3951	1.5207	2.1602	2.1602		1.0918	1.0918	1.5284	2.1782	2.1782	2.1721
H13	4.8322	5.8331	4.6940	5.0130	3.9494	4.5399	4.1849	2.6155	2.1350	3.0517	2.4930	1.0918		1.7523	2.1633	3.0775	2.5263	2.5049
H14	4.8322	5.8331	5.0130	4.6940	3.9494	4.1849	4.5399	2.6155	2.1350	2.4930	3.0517	1.0918	1.7523		2.1633	2.5263	3.0775	2.5049
C15	6.1452	7.0294	6.3049	6.3049	4.9048	5.0752	5.0752	3.7632	2.5356	2.7766	2.7766	1.5284	2.1633	2.1633		1.0916	1.0916	1.0900
H16	6.4087	7.2228	6.7401	6.5049	5.0941	5.0266	5.3275	4.0998	2.8070	2.6003	3.1429	2.1782	3.0775	2.5263	1.0916		1.7628	1.7605
H17	6.4087	7.2228	6.5049	6.7401	5.0941	5.3275	5.0266	4.0998	2.8070	3.1429	2.6003	2.1782	2.5263	3.0775	1.0916	1.7628		1.7605
H18	6.9425	7.8870	7.0203	7.0203	5.8103	6.0339	6.0339	4.5614	3.4821	3.7757	3.7757	2.1721	2.5049	2.5049	1.0900	1.7605	1.7605

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	110.254	C1	C5	H7	110.254
C1	C5	O8	109.145	H2	C1	H3	108.512
H2	C1	H4	108.512	H2	C1	C5	110.439
H3	C1	H4	108.315	H3	C1	C5	110.498
H4	C1	C5	110.498	C5	O8	C9	114.324
H6	C5	H7	106.997	H6	C5	O8	110.087
H7	C5	O8	110.087	O8	C9	H10	110.206
O8	C9	H11	110.206	O8	C9	C12	109.501
C9	C12	H13	108.500	C9	C12	H14	108.500
C9	C12	C15	112.526	H10	C9	H11	106.935
H10	C9	C12	109.981	H11	C9	C12	109.981
C12	C15	H16	111.384	C12	C15	H17	111.384
C12	C15	H18	110.992	H13	C12	H14	106.739
H13	C12	C15	110.192	H14	C12	C15	110.192
H16	C15	H17	107.688	H16	C15	H18	107.603
H17	C15	H18	107.603

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.753
2	H	0.227
3	H	0.166
4	H	0.166
5	C	-0.035
6	H	0.184
7	H	0.184
8	O	-0.480
9	C	-0.036
10	H	0.223
11	H	0.223
12	C	-0.190
13	H	0.133
14	H	0.133
15	C	-0.706
16	H	0.189
17	H	0.189
18	H	0.181

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

	x	y	z	Total
	0.869	-0.513	0.000	1.009
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.498	2.034	0.000
y	2.034	-39.629	0.000
z	0.000	0.000	-39.924

Traceless
	x	y	z
x	0.279	2.034	0.000
y	2.034	0.082	0.000
z	0.000	0.000	-0.361

Polar
3z²-r²	-0.723
x²-y²	0.131
xy	2.034
xz	0.000
yz	0.000

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

	x	y	z
x	10.379	1.143	0.000
y	1.143	12.527	0.000
z	0.000	0.000	9.218

<r²> (average value of r²) Å²

<r²>	287.860
(<r²>)^1/2	16.966

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

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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