CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-272.888572
Energy at 298.15K	-272.901906
Nuclear repulsion energy	249.966769

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 B3PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3143	3033	22.35
2	A'	3128	3018	27.79
3	A'	3052	2946	20.87
4	A'	3049	2942	22.32
5	A'	3038	2931	32.21
6	A'	2960	2856	93.28
7	A'	2943	2840	24.05
8	A'	1511	1458	1.63
9	A'	1489	1437	7.32
10	A'	1480	1428	4.11
11	A'	1473	1421	1.35
12	A'	1466	1415	0.99
13	A'	1439	1389	3.95
14	A'	1398	1349	11.47
15	A'	1391	1343	32.43
16	A'	1367	1320	16.01
17	A'	1310	1264	15.57
18	A'	1187	1145	196.79
19	A'	1174	1133	48.74
20	A'	1113	1074	6.01
21	A'	1078	1040	5.67
22	A'	1051	1014	10.31
23	A'	914	882	3.61
24	A'	903	872	7.54
25	A'	491	473	3.32
26	A'	406	392	0.79
27	A'	303	292	0.57
28	A'	137	132	0.33
29	A"	3143	3033	23.22
30	A"	3118	3009	51.67
31	A"	3090	2982	6.06
32	A"	2988	2884	40.97
33	A"	2976	2872	89.78
34	A"	1470	1419	7.06
35	A"	1451	1400	6.26
36	A"	1299	1254	0.37
37	A"	1284	1239	2.08
38	A"	1251	1207	2.13
39	A"	1187	1145	7.68
40	A"	1159	1119	0.86
41	A"	896	864	1.71
42	A"	819	790	0.96
43	A"	768	741	2.29
44	A"	254	246	0.82
45	A"	239	231	0.04
46	A"	153	147	2.95
47	A"	92	89	1.00
48	A"	67	65	0.24

Unscaled Zero Point Vibrational Energy (zpe) 36048.0 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 34786.4 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 B3PW91/cc-pVDZ

A	B	C
0.52506	0.04233	0.04068

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.978	2.867	0.000
H2	1.926	3.427	0.000
H3	0.401	3.159	0.891
H4	0.401	3.159	-0.891
C5	1.239	1.376	0.000
H6	1.835	1.085	-0.891
H7	1.835	1.085	0.891
O8	0.000	0.702	0.000
C9	0.134	-0.700	0.000
H10	0.708	-1.035	-0.891
H11	0.708	-1.035	0.891
C12	-1.249	-1.326	0.000
H13	-1.798	-0.956	0.883
H14	-1.798	-0.956	-0.883
C15	-1.206	-2.849	0.000
H16	-0.684	-3.240	-0.889
H17	-0.684	-3.240	0.889
H18	-2.221	-3.276	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		1.1007	1.1007	1.1007	1.5135	2.1691	2.1691	2.3757	3.6660	4.0119	4.0119	4.7475	4.8062	4.8062	6.1193	6.3908	6.3908	6.9261
H2	1.1007		1.7862	1.7862	2.1627	2.5072	2.5072	3.3366	4.4994	4.7103	4.7103	5.7153	5.8182	5.8182	7.0139	7.2138	7.2138	7.8818
H3	1.1007	1.7862		1.7819	2.1616	3.0874	2.5214	2.6438	3.9695	4.5672	4.2052	4.8606	4.6652	4.9911	6.2825	6.7292	6.4895	7.0053
H4	1.1007	1.7862	1.7819		2.1616	2.5214	3.0874	2.6438	3.9695	4.2052	4.5672	4.8606	4.9911	4.6652	6.2825	6.4895	6.7292	7.0053
C5	1.5135	2.1627	2.1616	2.1616		1.1110	1.1110	1.4101	2.3521	2.6250	2.6250	3.6725	3.9290	3.9290	4.8815	5.0784	5.0784	5.7975
H6	2.1691	2.5072	3.0874	2.5214	1.1110		1.7815	2.0755	2.6221	2.4011	2.9900	4.0144	4.5286	4.1668	5.0516	5.0044	5.3115	6.0217
H7	2.1691	2.5072	2.5214	3.0874	1.1110	1.7815		2.0755	2.6221	2.9900	2.4011	4.0144	4.1668	4.5286	5.0516	5.3115	5.0044	6.0217
O8	2.3757	3.3366	2.6438	2.6438	1.4101	2.0755	2.0755		1.4086	2.0769	2.0769	2.3814	2.6000	2.6000	3.7503	4.0980	4.0980	4.5560
C9	3.6660	4.4994	3.9695	3.9695	2.3521	2.6221	2.6221	1.4086		1.1119	1.1119	1.5175	2.1389	2.1389	2.5323	2.8118	2.8118	3.4897
H10	4.0119	4.7103	4.5672	4.2052	2.6250	2.4011	2.9900	2.0769	1.1119		1.7822	2.1700	3.0712	2.5071	2.7836	2.6068	3.1567	3.7938
H11	4.0119	4.7103	4.2052	4.5672	2.6250	2.9900	2.4011	2.0769	1.1119	1.7822		2.1700	2.5071	3.0712	2.7836	3.1567	2.6068	3.7938
C12	4.7475	5.7153	4.8606	4.8606	3.6725	4.0144	4.0144	2.3814	1.5175	2.1700	2.1700		1.1032	1.1032	1.5240	2.1848	2.1848	2.1792
H13	4.8062	5.8182	4.6652	4.9911	3.9290	4.5286	4.1668	2.6000	2.1389	3.0712	2.5071	1.1032		1.7656	2.1709	3.0977	2.5409	2.5183
H14	4.8062	5.8182	4.9911	4.6652	3.9290	4.1668	4.5286	2.6000	2.1389	2.5071	3.0712	1.1032	1.7656		2.1709	2.5409	3.0977	2.5183
C15	6.1193	7.0139	6.2825	6.2825	4.8815	5.0516	5.0516	3.7503	2.5323	2.7836	2.7836	1.5240	2.1709	2.1709		1.1028	1.1028	1.1006
H16	6.3908	7.2138	6.7292	6.4895	5.0784	5.0044	5.3115	4.0980	2.8118	2.6068	3.1567	2.1848	3.0977	2.5409	1.1028		1.7781	1.7761
H17	6.3908	7.2138	6.4895	6.7292	5.0784	5.3115	5.0044	4.0980	2.8118	3.1567	2.6068	2.1848	2.5409	3.0977	1.1028	1.7781		1.7761
H18	6.9261	7.8818	7.0053	7.0053	5.7975	6.0217	6.0217	4.5560	3.4897	3.7938	3.7938	2.1792	2.5183	2.5183	1.1006	1.7761	1.7761

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	110.536	C1	C5	H7	110.536
C1	C5	O8	108.647	H2	C1	H3	108.462
H2	C1	H4	108.462	H2	C1	C5	110.645
H3	C1	H4	108.076	H3	C1	C5	110.557
H4	C1	C5	110.557	C5	O8	C9	113.117
H6	C5	H7	106.599	H6	C5	O8	110.260
H7	C5	O8	110.260	O8	C9	H10	110.423
O8	C9	H11	110.423	O8	C9	C12	108.893
C9	C12	H13	108.366	C9	C12	H14	108.366
C9	C12	C15	112.730	H10	C9	H11	106.532
H10	C9	C12	110.279	H11	C9	C12	110.279
C12	C15	H16	111.548	C12	C15	H17	111.548
C12	C15	H18	111.233	H13	C12	H14	106.302
H13	C12	C15	110.419	H14	C12	C15	110.419
H16	C15	H17	107.444	H16	C15	H18	107.422
H17	C15	H18	107.422

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.086
2	H	0.039
3	H	0.052
4	H	0.052
5	C	0.068
6	H	0.020
7	H	0.020
8	O	-0.331
9	C	0.120
10	H	0.016
11	H	0.016
12	C	-0.101
13	H	0.042
14	H	0.042
15	C	-0.097
16	H	0.043
17	H	0.043
18	H	0.043

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

	x	y	z	Total
	0.790	-0.447	0.000	0.908
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.563	1.815	0.000
y	1.815	-38.544	0.000
z	0.000	0.000	-39.279

Traceless
	x	y	z
x	0.349	1.815	0.000
y	1.815	0.377	0.000
z	0.000	0.000	-0.726

Polar
3z²-r²	-1.452
x²-y²	-0.018
xy	1.815
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	285.932
(<r²>)^1/2	16.910

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

using model chemistry: B3PW91/cc-pVDZ

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: B3PW91/cc-pVDZ

States and conformations

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