CCCBDB calculation results Page

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

Energy calculated at HF/6-31G*

	hartrees
Energy at 0K	-271.179591
Energy at 298.15K	-271.193308
HF Energy	-271.179591
Nuclear repulsion energy	251.435124

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3276	2944	48.89
2	A'	3268	2937	53.81
3	A'	3217	2891	26.19
4	A'	3212	2886	24.47
5	A'	3199	2874	49.15
6	A'	3168	2847	97.15
7	A'	3150	2830	9.88
8	A'	1692	1520	0.03
9	A'	1672	1502	6.55
10	A'	1655	1487	4.63
11	A'	1645	1478	2.24
12	A'	1639	1472	0.25
13	A'	1614	1450	2.42
14	A'	1571	1412	38.62
15	A'	1565	1406	17.81
16	A'	1539	1383	34.26
17	A'	1467	1318	20.52
18	A'	1302	1170	203.53
19	A'	1285	1155	75.73
20	A'	1214	1091	4.98
21	A'	1144	1028	9.39
22	A'	1105	993	5.25
23	A'	989	889	11.20
24	A'	970	872	0.90
25	A'	529	476	3.28
26	A'	435	391	1.00
27	A'	329	295	0.68
28	A'	150	135	0.43
29	A"	3289	2955	51.06
30	A"	3267	2936	106.21
31	A"	3241	2912	0.07
32	A"	3189	2866	101.47
33	A"	3178	2856	27.57
34	A"	1645	1478	5.24
35	A"	1629	1464	3.06
36	A"	1445	1298	1.02
37	A"	1427	1282	2.53
38	A"	1395	1253	1.75
39	A"	1318	1184	10.45
40	A"	1291	1160	0.43
41	A"	979	880	1.79
42	A"	889	799	0.02
43	A"	823	739	0.43
44	A"	278	249	1.36
45	A"	250	225	0.01
46	A"	167	150	4.83
47	A"	97	87	1.47
48	A"	73	66	0.34

Unscaled Zero Point Vibrational Energy (zpe) 38935.0 cm^-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 34983.1 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/6-31G*

A	B	C
0.53084	0.04260	0.04092

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

Geometric Data calculated at HF/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.838	2.900	0.000
H2	1.740	3.504	0.000
H3	0.254	3.150	0.879
H4	0.254	3.150	-0.879
C5	1.186	1.424	0.000
H6	1.782	1.174	-0.877
H7	1.782	1.174	0.877
O8	0.000	0.687	0.000
C9	0.173	-0.698	0.000
H10	0.743	-1.005	-0.878
H11	0.743	-1.005	0.878
C12	-1.193	-1.363	0.000
H13	-1.742	-1.020	0.871
H14	-1.742	-1.020	-0.871
C15	-1.100	-2.888	0.000
H16	-0.574	-3.253	-0.877
H17	-0.574	-3.253	0.877
H18	-2.088	-3.336	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		1.0857	1.0842	1.0842	1.5163	2.1539	2.1539	2.3663	3.6587	4.0036	4.0036	4.7216	4.7734	4.7734	6.1039	6.3737	6.3737	6.8885
H2	1.0857		1.7619	1.7619	2.1528	2.4903	2.4903	3.3114	4.4848	4.7011	4.7011	5.6822	5.7756	5.7756	6.9950	7.1964	7.1964	7.8389
H3	1.0842	1.7619		1.7572	2.1494	3.0534	2.4980	2.6278	3.9481	4.5379	4.1843	4.8201	4.6239	4.9440	6.2505	6.6914	6.4569	6.9523
H4	1.0842	1.7619	1.7572		2.1494	2.4980	3.0534	2.6278	3.9481	4.1843	4.5379	4.8201	4.9440	4.6239	6.2505	6.4569	6.6914	6.9523
C5	1.5163	2.1528	2.1494	2.1494		1.0898	1.0898	1.3962	2.3512	2.6206	2.6206	3.6638	3.9126	3.9126	4.8807	5.0738	5.0738	5.7775
H6	2.1539	2.4903	3.0534	2.4980	1.0898		1.7544	2.0453	2.6197	2.4143	2.9846	4.0068	4.5051	4.1519	5.0577	5.0153	5.3134	6.0078
H7	2.1539	2.4903	2.4980	3.0534	1.0898	1.7544		2.0453	2.6197	2.9846	2.4143	4.0068	4.1519	4.5051	5.0577	5.3134	5.0153	6.0078
O8	2.3663	3.3114	2.6278	2.6278	1.3962	2.0453	2.0453		1.3956	2.0459	2.0459	2.3713	2.5903	2.5903	3.7404	4.0772	4.0772	4.5328
C9	3.6587	4.4848	3.9481	3.9481	2.3512	2.6197	2.6197	1.3956		1.0907	1.0907	1.5191	2.1291	2.1291	2.5336	2.8032	2.8032	3.4750
H10	4.0036	4.7011	4.5379	4.1843	2.6206	2.4143	2.9846	2.0459	1.0907		1.7551	2.1555	3.0394	2.4858	2.7775	2.6055	3.1414	3.7713
H11	4.0036	4.7011	4.1843	4.5379	2.6206	2.9846	2.4143	2.0459	1.0907	1.7551		2.1555	2.4858	3.0394	2.7775	3.1414	2.6055	3.7713
C12	4.7216	5.6822	4.8201	4.8201	3.6638	4.0068	4.0068	2.3713	1.5191	2.1555	2.1555		1.0857	1.0857	1.5281	2.1741	2.1741	2.1672
H13	4.7734	5.7756	4.6239	4.9440	3.9126	4.5051	4.1519	2.5903	2.1291	3.0394	2.4858	1.0857		1.7428	2.1587	3.0675	2.5201	2.4984
H14	4.7734	5.7756	4.9440	4.6239	3.9126	4.1519	4.5051	2.5903	2.1291	2.4858	3.0394	1.0857	1.7428		2.1587	2.5201	3.0675	2.4984
C15	6.1039	6.9950	6.2505	6.2505	4.8807	5.0577	5.0577	3.7404	2.5336	2.7775	2.7775	1.5281	2.1587	2.1587		1.0865	1.0865	1.0849
H16	6.3737	7.1964	6.6914	6.4569	5.0738	5.0153	5.3134	4.0772	2.8032	2.6055	3.1414	2.1741	3.0675	2.5201	1.0865		1.7549	1.7523
H17	6.3737	7.1964	6.4569	6.6914	5.0738	5.3134	5.0153	4.0772	2.8032	3.1414	2.6055	2.1741	2.5201	3.0675	1.0865	1.7549		1.7523
H18	6.8885	7.8389	6.9523	6.9523	5.7775	6.0078	6.0078	4.5328	3.4750	3.7713	3.7713	2.1672	2.4984	2.4984	1.0849	1.7523	1.7523

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	110.411	C1	C5	H7	110.411
C1	C5	O8	108.608	H2	C1	H3	108.579
H2	C1	H4	108.579	H2	C1	C5	110.573
H3	C1	H4	108.267	H3	C1	C5	110.388
H4	C1	C5	110.388	C5	O8	C9	114.741
H6	C5	H7	107.207	H6	C5	O8	110.101
H7	C5	O8	110.101	O8	C9	H10	110.151
O8	C9	H11	110.151	O8	C9	C12	108.823
C9	C12	H13	108.496	C9	C12	H14	108.496
C9	C12	C15	112.494	H10	C9	H11	107.138
H10	C9	C12	110.286	H11	C9	C12	110.286
C12	C15	H16	111.391	C12	C15	H17	111.391
C12	C15	H18	110.936	H13	C12	H14	106.758
H13	C12	C15	110.204	H14	C12	C15	110.204
H16	C15	H17	107.722	H16	C15	H18	107.608
H17	C15	H18	107.608

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.489
2	H	0.155
3	H	0.173
4	H	0.173
5	C	0.026
6	H	0.135
7	H	0.135
8	O	-0.626
9	C	0.041
10	H	0.133
11	H	0.133
12	C	-0.320
13	H	0.171
14	H	0.171
15	C	-0.496
16	H	0.158
17	H	0.158
18	H	0.169

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

	x	y	z	Total
	1.036	-0.522	0.000	1.160
CHELPG	1.048	-0.529	0.000	1.174
AIM
ESP	1.047	-0.525	0.000	1.171

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.929	1.881	0.001
y	1.881	-39.043	-0.002
z	0.001	-0.002	-39.609

Traceless
	x	y	z
x	0.397	1.881	0.001
y	1.881	0.226	-0.002
z	0.001	-0.002	-0.623

Polar
3z²-r²	-1.246
x²-y²	0.114
xy	1.881
xz	0.001
yz	-0.002

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

	x	y	z
x	7.907	0.766	0.000
y	0.766	9.306	0.000
z	0.000	0.000	7.468

<r²> (average value of r²) Å²

<r²>	284.289
(<r²>)^1/2	16.861

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

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

States and conformations

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