CCCBDB calculation results Page

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

Energy calculated at HF/6-311G*

	hartrees
Energy at 0K	-271.234609
Energy at 298.15K	-271.248347
Nuclear repulsion energy	251.590117

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 HF/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3248	2937	61.94
2	A'	3238	2929	68.20
3	A'	3193	2887	28.19
4	A'	3187	2882	28.21
5	A'	3174	2870	63.00
6	A'	3148	2847	111.35
7	A'	3130	2831	9.16
8	A'	1679	1518	0.76
9	A'	1660	1501	6.82
10	A'	1642	1485	6.51
11	A'	1634	1478	2.10
12	A'	1626	1470	0.35
13	A'	1606	1452	1.69
14	A'	1561	1412	54.70
15	A'	1551	1403	13.83
16	A'	1527	1381	17.91
17	A'	1459	1320	14.97
18	A'	1294	1170	173.94
19	A'	1280	1158	123.86
20	A'	1209	1094	4.95
21	A'	1139	1030	10.89
22	A'	1101	995	5.56
23	A'	985	891	11.60
24	A'	965	873	0.97
25	A'	530	479	3.41
26	A'	434	392	0.97
27	A'	329	297	0.65
28	A'	150	136	0.36
29	A"	3258	2947	68.95
30	A"	3240	2930	130.21
31	A"	3212	2905	0.32
32	A"	3164	2862	108.05
33	A"	3154	2852	23.45
34	A"	1634	1478	6.65
35	A"	1617	1462	4.94
36	A"	1444	1306	2.28
37	A"	1426	1290	3.07
38	A"	1392	1259	1.82
39	A"	1312	1187	10.37
40	A"	1287	1164	0.32
41	A"	975	882	1.95
42	A"	885	800	0.00
43	A"	819	741	0.50
44	A"	278	251	1.34
45	A"	252	228	0.00
46	A"	166	150	4.74
47	A"	97	87	1.47
48	A"	73	66	0.23

Unscaled Zero Point Vibrational Energy (zpe) 38678.8 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 34981.1 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 HF/6-311G*

A	B	C
0.53263	0.04263	0.04096

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

Geometric Data calculated at HF/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.843	2.897	0.000
H2	1.746	3.500	0.000
H3	0.260	3.151	0.878
H4	0.260	3.151	-0.878
C5	1.185	1.422	0.000
H6	1.781	1.170	-0.877
H7	1.781	1.170	0.877
O8	0.000	0.687	0.000
C9	0.170	-0.697	0.000
H10	0.741	-1.003	-0.878
H11	0.741	-1.003	0.878
C12	-1.193	-1.362	0.000
H13	-1.744	-1.019	0.870
H14	-1.744	-1.019	-0.870
C15	-1.102	-2.886	0.000
H16	-0.576	-3.253	-0.877
H17	-0.576	-3.253	0.877
H18	-2.089	-3.335	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		1.0854	1.0839	1.0839	1.5141	2.1524	2.1524	2.3657	3.6564	3.9993	3.9993	4.7210	4.7735	4.7735	6.1011	6.3728	6.3728	6.8875
H2	1.0854		1.7604	1.7604	2.1521	2.4901	2.4901	3.3108	4.4828	4.6968	4.6968	5.6813	5.7755	5.7755	6.9917	7.1949	7.1949	7.8372
H3	1.0839	1.7604		1.7554	2.1485	3.0528	2.4979	2.6292	3.9480	4.5359	4.1825	4.8222	4.6269	4.9461	6.2507	6.6932	6.4592	6.9545
H4	1.0839	1.7604	1.7554		2.1485	2.4979	3.0528	2.6292	3.9480	4.1825	4.5359	4.8222	4.9461	4.6269	6.2507	6.4592	6.6932	6.9545
C5	1.5141	2.1521	2.1485	2.1485		1.0901	1.0901	1.3947	2.3495	2.6174	2.6174	3.6618	3.9110	3.9110	4.8772	5.0726	5.0726	5.7749
H6	2.1524	2.4901	3.0528	2.4979	1.0901		1.7545	2.0431	2.6169	2.4092	2.9805	4.0032	4.5022	4.1491	5.0522	5.0119	5.3099	6.0031
H7	2.1524	2.4901	2.4979	3.0528	1.0901	1.7545		2.0431	2.6169	2.9805	2.4092	4.0032	4.1491	4.5022	5.0522	5.3099	5.0119	6.0031
O8	2.3657	3.3108	2.6292	2.6292	1.3947	2.0431	2.0431		1.3940	2.0434	2.0434	2.3710	2.5901	2.5901	3.7385	4.0774	4.0774	4.5320
C9	3.6564	4.4828	3.9480	3.9480	2.3495	2.6169	2.6169	1.3940		1.0909	1.0909	1.5171	2.1273	2.1273	2.5315	2.8038	2.8038	3.4731
H10	3.9993	4.6968	4.5359	4.1825	2.6174	2.4092	2.9805	2.0434	1.0909		1.7551	2.1541	3.0383	2.4851	2.7763	2.6071	3.1423	3.7701
H11	3.9993	4.6968	4.1825	4.5359	2.6174	2.9805	2.4092	2.0434	1.0909	1.7551		2.1541	2.4851	3.0383	2.7763	3.1423	2.6071	3.7701
C12	4.7210	5.6813	4.8222	4.8222	3.6618	4.0032	4.0032	2.3710	1.5171	2.1541	2.1541		1.0857	1.0857	1.5265	2.1742	2.1742	2.1669
H13	4.7735	5.7755	4.6269	4.9461	3.9110	4.5022	4.1491	2.5901	2.1273	3.0383	2.4851	1.0857		1.7410	2.1578	3.0677	2.5216	2.4986
H14	4.7735	5.7755	4.9461	4.6269	3.9110	4.1491	4.5022	2.5901	2.1273	2.4851	3.0383	1.0857	1.7410		2.1578	2.5216	3.0677	2.4986
C15	6.1011	6.9917	6.2507	6.2507	4.8772	5.0522	5.0522	3.7385	2.5315	2.7763	2.7763	1.5265	2.1578	2.1578		1.0862	1.0862	1.0845
H16	6.3728	7.1949	6.6932	6.4592	5.0726	5.0119	5.3099	4.0774	2.8038	2.6071	3.1423	2.1742	3.0677	2.5216	1.0862		1.7532	1.7500
H17	6.3728	7.1949	6.4592	6.6932	5.0726	5.3099	5.0119	4.0774	2.8038	3.1423	2.6071	2.1742	2.5216	3.0677	1.0862	1.7532		1.7500
H18	6.8875	7.8372	6.9545	6.9545	5.7749	6.0031	6.0031	4.5320	3.4731	3.7701	3.7701	2.1669	2.4986	2.4986	1.0845	1.7500	1.7500

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	110.427	C1	C5	H7	110.427
C1	C5	O8	108.771	H2	C1	H3	108.482
H2	C1	H4	108.482	H2	C1	C5	110.683
H3	C1	H4	108.141	H3	C1	C5	110.487
H4	C1	C5	110.487	C5	O8	C9	114.816
H6	C5	H7	107.177	H6	C5	O8	110.017
H7	C5	O8	110.017	O8	C9	H10	110.048
O8	C9	H11	110.048	O8	C9	C12	109.001
C9	C12	H13	108.498	C9	C12	H14	108.498
C9	C12	C15	112.556	H10	C9	H11	107.114
H10	C9	C12	110.309	H11	C9	C12	110.309
C12	C15	H16	111.533	C12	C15	H17	111.533
C12	C15	H18	111.042	H13	C12	H14	106.596
H13	C12	C15	110.246	H14	C12	C15	110.246
H16	C15	H17	107.615	H16	C15	H18	107.454
H17	C15	H18	107.454

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)

Number	Element	Mulliken	CHELPG	ESP
1	C	-0.631	-0.271	-0.316
2	H	0.200	0.043	0.059
3	H	0.213	0.072	0.085
4	H	0.213	0.072	0.085
5	C	-0.122	0.518	0.482
6	H	0.174	-0.068	-0.055
7	H	0.174	-0.068	-0.055
8	O	-0.456	-0.561	-0.517
9	C	-0.092	0.266	0.154
10	H	0.173	-0.027	-0.001
11	H	0.173	-0.027	-0.001
12	C	-0.438	0.233	0.302
13	H	0.210	-0.037	-0.046
14	H	0.210	-0.037	-0.046
15	C	-0.625	-0.268	-0.344
16	H	0.204	0.048	0.068
17	H	0.204	0.048	0.068
18	H	0.215	0.064	0.078

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

	x	y	z	Total
	1.033	-0.517	0.000	1.155
CHELPG
AIM
ESP	1.048	-0.520	0.000	1.170

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.279	1.915	0.000
y	1.915	-39.634	0.000
z	0.000	0.000	-39.659

Traceless
	x	y	z
x	0.368	1.915	0.000
y	1.915	-0.165	0.000
z	0.000	0.000	-0.203

Polar
3z²-r²	-0.406
x²-y²	0.356
xy	1.915
xz	0.000
yz	0.000

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

	x	y	z
x	8.353	0.758	0.000
y	0.758	9.869	0.000
z	0.000	0.000	7.760

<r²> (average value of r²) Å²

<r²>	284.292
(<r²>)^1/2	16.861

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

using model chemistry: HF/6-311G*

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: HF/6-311G*

States and conformations

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