CCCBDB calculation results Page

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

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-272.990689
Energy at 298.15K	-273.004010
HF Energy	-272.990689
Nuclear repulsion energy	251.025282

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 wB97X-D/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3141	3003	26.76
2	A'	3135	2997	32.48
3	A'	3067	2932	26.95
4	A'	3060	2925	17.77
5	A'	3053	2919	29.52
6	A'	2977	2846	89.11
7	A'	2962	2831	28.49
8	A'	1539	1471	3.84
9	A'	1522	1455	6.61
10	A'	1515	1448	3.29
11	A'	1505	1439	0.90
12	A'	1503	1437	2.58
13	A'	1466	1401	4.18
14	A'	1425	1362	4.21
15	A'	1421	1359	32.34
16	A'	1401	1340	16.98
17	A'	1336	1278	6.43
18	A'	1200	1147	165.78
19	A'	1186	1134	83.68
20	A'	1127	1078	6.48
21	A'	1080	1032	8.17
22	A'	1048	1002	5.92
23	A'	924	883	8.20
24	A'	913	873	3.10
25	A'	503	481	3.38
26	A'	414	396	0.87
27	A'	312	298	0.60
28	A'	142	136	0.34
29	A"	3138	3000	28.05
30	A"	3126	2988	60.61
31	A"	3101	2965	1.36
32	A"	3003	2871	36.77
33	A"	2990	2859	76.91
34	A"	1503	1437	7.59
35	A"	1488	1422	6.51
36	A"	1323	1265	2.24
37	A"	1314	1256	1.47
38	A"	1278	1222	1.64
39	A"	1206	1153	6.77
40	A"	1180	1128	0.85
41	A"	912	872	1.42
42	A"	826	790	0.59
43	A"	775	741	1.49
44	A"	241	230	0.95
45	A"	215	205	0.00
46	A"	154	147	3.38
47	A"	69	66	0.83
48	A"	62	59	0.36

Unscaled Zero Point Vibrational Energy (zpe) 36390.3 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 34789.1 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 wB97X-D/cc-pVTZ

A	B	C
0.53194	0.04255	0.04090

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.005	2.848	0.000
H2	1.955	3.384	0.000
H3	0.440	3.142	0.884
H4	0.440	3.142	-0.884
C5	1.245	1.357	0.000
H6	1.824	1.059	-0.885
H7	1.824	1.059	0.885
O8	0.000	0.703	0.000
C9	0.121	-0.697	0.000
H10	0.684	-1.028	-0.885
H11	0.684	-1.028	0.885
C12	-1.263	-1.309	0.000
H13	-1.802	-0.946	0.877
H14	-1.802	-0.946	-0.877
C15	-1.215	-2.830	0.000
H16	-0.695	-3.209	-0.881
H17	-0.695	-3.209	0.881
H18	-2.219	-3.253	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		1.0899	1.0894	1.0894	1.5107	2.1576	2.1576	2.3696	3.6545	3.9896	3.9896	4.7360	4.8009	4.8009	6.0972	6.3536	6.3536	6.9007
H2	1.0899		1.7703	1.7703	2.1474	2.4906	2.4906	3.3180	4.4740	4.6759	4.6759	5.6899	5.7991	5.7991	6.9755	7.1602	7.1602	7.8396
H3	1.0894	1.7703		1.7674	2.1486	3.0632	2.5012	2.6318	3.9530	4.5368	4.1779	4.8473	4.6629	4.9841	6.2602	6.6896	6.4525	6.9819
H4	1.0894	1.7703	1.7674		2.1486	2.5012	3.0632	2.6318	3.9530	4.1779	4.5368	4.8473	4.9841	4.6629	6.2602	6.4525	6.6896	6.9819
C5	1.5107	2.1474	2.1486	2.1486		1.0985	1.0985	1.4065	2.3416	2.6053	2.6053	3.6602	3.9188	3.9188	4.8562	5.0392	5.0392	5.7660
H6	2.1576	2.4906	3.0632	2.5012	1.0985		1.7692	2.0586	2.6016	2.3787	2.9647	3.9901	4.5025	4.1438	5.0145	4.9567	5.2619	5.9767
H7	2.1576	2.4906	2.5012	3.0632	1.0985	1.7692		2.0586	2.6016	2.9647	2.3787	3.9901	4.1438	4.5025	5.0145	5.2619	4.9567	5.9767
O8	2.3696	3.3180	2.6318	2.6318	1.4065	2.0586	2.0586		1.4053	2.0610	2.0610	2.3753	2.5950	2.5950	3.7359	4.0700	4.0700	4.5352
C9	3.6545	4.4740	3.9530	3.9530	2.3416	2.6016	2.6016	1.4053		1.0997	1.0997	1.5132	2.1281	2.1281	2.5167	2.7846	2.7846	3.4649
H10	3.9896	4.6759	4.5368	4.1779	2.6053	2.3787	2.9647	2.0610	1.0997		1.7699	2.1568	3.0479	2.4873	2.7632	2.5805	3.1272	3.7626
H11	3.9896	4.6759	4.1779	4.5368	2.6053	2.9647	2.3787	2.0610	1.0997	1.7699		2.1568	2.4873	3.0479	2.7632	3.1272	2.5805	3.7626
C12	4.7360	5.6899	4.8473	4.8473	3.6602	3.9901	3.9901	2.3753	1.5132	2.1568	2.1568		1.0912	1.0912	1.5217	2.1704	2.1704	2.1659
H13	4.8009	5.7991	4.6629	4.9841	3.9188	4.5025	4.1438	2.5950	2.1281	3.0479	2.4873	1.0912		1.7531	2.1592	3.0721	2.5194	2.5024
H14	4.8009	5.7991	4.9841	4.6629	3.9188	4.1438	4.5025	2.5950	2.1281	2.4873	3.0479	1.0912	1.7531		2.1592	2.5194	3.0721	2.5024
C15	6.0972	6.9755	6.2602	6.2602	4.8562	5.0145	5.0145	3.7359	2.5167	2.7632	2.7632	1.5217	2.1592	2.1592		1.0913	1.0913	1.0892
H16	6.3536	7.1602	6.6896	6.4525	5.0392	4.9567	5.2619	4.0700	2.7846	2.5805	3.1272	2.1704	3.0721	2.5194	1.0913		1.7628	1.7608
H17	6.3536	7.1602	6.4525	6.6896	5.0392	5.2619	4.9567	4.0700	2.7846	3.1272	2.5805	2.1704	2.5194	3.0721	1.0913	1.7628		1.7608
H18	6.9007	7.8396	6.9819	6.9819	5.7660	5.9767	5.9767	4.5352	3.4649	3.7626	3.7626	2.1659	2.5024	2.5024	1.0892	1.7608	1.7608

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	110.570	C1	C5	H7	110.570
C1	C5	O8	108.591	H2	C1	H3	108.640
H2	C1	H4	108.640	H2	C1	C5	110.273
H3	C1	H4	108.420	H3	C1	C5	110.406
H4	C1	C5	110.406	C5	O8	C9	112.771
H6	C5	H7	107.268	H6	C5	O8	109.919
H7	C5	O8	109.919	O8	C9	H10	110.122
O8	C9	H11	110.122	O8	C9	C12	108.893
C9	C12	H13	108.509	C9	C12	H14	108.509
C9	C12	C15	112.042	H10	C9	H11	107.165
H10	C9	C12	110.265	H11	C9	C12	110.265
C12	C15	H16	111.250	C12	C15	H17	111.250
C12	C15	H18	111.023	H13	C12	H14	106.890
H13	C12	C15	110.363	H14	C12	C15	110.363
H16	C15	H17	107.735	H16	C15	H18	107.707
H17	C15	H18	107.707

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.248
2	H	0.077
3	H	0.089
4	H	0.089
5	C	0.038
6	H	0.049
7	H	0.049
8	O	-0.290
9	C	0.042
10	H	0.047
11	H	0.047
12	C	-0.149
13	H	0.092
14	H	0.092
15	C	-0.287
16	H	0.084
17	H	0.084
18	H	0.096

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

	x	y	z	Total
	0.840	-0.490	0.000	0.972
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.789	1.950	0.000
y	1.950	-38.949	0.000
z	0.000	0.000	-39.330

Traceless
	x	y	z
x	0.350	1.950	0.000
y	1.950	0.111	0.000
z	0.000	0.000	-0.461

Polar
3z²-r²	-0.922
x²-y²	0.160
xy	1.950
xz	0.000
yz	0.000

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

	x	y	z
x	9.647	1.095	0.000
y	1.095	11.575	0.000
z	0.000	0.000	8.700

<r²> (average value of r²) Å²

<r²>	284.396
(<r²>)^1/2	16.864

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

using model chemistry: wB97X-D/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: wB97X-D/cc-pVTZ

States and conformations

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