CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G(2df,p)

	hartrees
Energy at 0K	-273.000777
Energy at 298.15K	-273.014103
Nuclear repulsion energy	249.829341

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 B3LYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3118	3009	26.49
2	A'	3107	2998	32.34
3	A'	3044	2937	18.71
4	A'	3038	2932	30.61
5	A'	3031	2925	21.96
6	A'	2950	2847	87.51
7	A'	2933	2831	19.70
8	A'	1540	1486	1.07
9	A'	1520	1466	6.64
10	A'	1508	1455	2.11
11	A'	1500	1447	1.74
12	A'	1492	1440	1.12
13	A'	1455	1404	4.53
14	A'	1414	1364	5.55
15	A'	1408	1359	22.30
16	A'	1392	1344	25.84
17	A'	1331	1285	15.34
18	A'	1178	1137	52.21
19	A'	1163	1122	183.25
20	A'	1112	1073	9.04
21	A'	1061	1024	5.11
22	A'	1031	995	7.32
23	A'	911	879	5.34
24	A'	896	865	5.18
25	A'	491	473	2.64
26	A'	406	392	0.79
27	A'	303	292	0.52
28	A'	138	133	0.37
29	A"	3120	3011	27.48
30	A"	3099	2990	58.39
31	A"	3070	2963	4.88
32	A"	2968	2865	48.94
33	A"	2959	2855	68.24
34	A"	1502	1449	5.14
35	A"	1483	1431	3.89
36	A"	1313	1267	0.38
37	A"	1299	1253	2.16
38	A"	1268	1224	1.72
39	A"	1206	1163	7.00
40	A"	1178	1137	0.58
41	A"	903	871	1.31
42	A"	822	793	0.47
43	A"	766	739	1.41
44	A"	247	239	0.73
45	A"	235	227	0.07
46	A"	153	148	2.86
47	A"	97	93	0.97
48	A"	68	66	0.24

Unscaled Zero Point Vibrational Energy (zpe) 36112.0 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 34848.1 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 B3LYP/6-31G(2df,p)

A	B	C
0.52583	0.04215	0.04050

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.958	2.882	0.000
H2	1.898	3.443	0.000
H3	0.383	3.166	0.886
H4	0.383	3.166	-0.886
C5	1.233	1.388	0.000
H6	1.828	1.104	-0.886
H7	1.828	1.104	0.886
O8	0.000	0.701	0.000
C9	0.139	-0.702	0.000
H10	0.711	-1.032	-0.886
H11	0.711	-1.032	0.886
C12	-1.246	-1.335	0.000
H13	-1.793	-0.974	0.878
H14	-1.793	-0.974	-0.878
C15	-1.190	-2.865	0.000
H16	-0.666	-3.245	-0.884
H17	-0.666	-3.245	0.884
H18	-2.195	-3.296	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		1.0942	1.0938	1.0938	1.5197	2.1685	2.1685	2.3822	3.6766	4.0209	4.0209	4.7588	4.8179	4.8179	6.1353	6.4005	6.4005	6.9364
H2	1.0942		1.7763	1.7763	2.1607	2.5023	2.5023	3.3347	4.5029	4.7142	4.7142	5.7199	5.8230	5.8230	7.0232	7.2175	7.2175	7.8848
H3	1.0938	1.7763		1.7720	2.1611	3.0787	2.5177	2.6472	3.9758	4.5687	4.2110	4.8685	4.6774	4.9991	6.2954	6.7336	6.4968	7.0137
H4	1.0938	1.7763	1.7720		2.1611	2.5177	3.0787	2.6472	3.9758	4.2110	4.5687	4.8685	4.9991	4.6774	6.2954	6.4968	6.7336	7.0137
C5	1.5197	2.1607	2.1611	2.1611		1.1041	1.1041	1.4110	2.3585	2.6291	2.6291	3.6821	3.9376	3.9376	4.8940	5.0843	5.0843	5.8040
H6	2.1685	2.5023	3.0787	2.5177	1.1041		1.7719	2.0708	2.6266	2.4107	2.9920	4.0228	4.5324	4.1749	5.0640	5.0136	5.3169	6.0275
H7	2.1685	2.5023	2.5177	3.0787	1.1041	1.7719		2.0708	2.6266	2.9920	2.4107	4.0228	4.1749	4.5324	5.0640	5.3169	5.0136	6.0275
O8	2.3822	3.3347	2.6472	2.6472	1.4110	2.0708	2.0708		1.4101	2.0724	2.0724	2.3874	2.6064	2.6064	3.7593	4.0988	4.0988	4.5603
C9	3.6766	4.5029	3.9758	3.9758	2.3585	2.6266	2.6266	1.4101		1.1050	1.1050	1.5228	2.1397	2.1397	2.5385	2.8103	2.8103	3.4896
H10	4.0209	4.7142	4.5687	4.2110	2.6291	2.4107	2.9920	2.0724	1.1050		1.7724	2.1691	3.0636	2.5044	2.7850	2.6064	3.1507	3.7887
H11	4.0209	4.7142	4.2110	4.5687	2.6291	2.9920	2.4107	2.0724	1.1050	1.7724		2.1691	2.5044	3.0636	2.7850	3.1507	2.6064	3.7887
C12	4.7588	5.7199	4.8685	4.8685	3.6821	4.0228	4.0228	2.3874	1.5228	2.1691	2.1691		1.0961	1.0961	1.5304	2.1830	2.1830	2.1783
H13	4.8179	5.8230	4.6774	4.9991	3.9376	4.5324	4.1749	2.6064	2.1397	3.0636	2.5044	1.0961		1.7567	2.1702	3.0878	2.5356	2.5148
H14	4.8179	5.8230	4.9991	4.6774	3.9376	4.1749	4.5324	2.6064	2.1397	2.5044	3.0636	1.0961	1.7567		2.1702	2.5356	3.0878	2.5148
C15	6.1353	7.0232	6.2954	6.2954	4.8940	5.0640	5.0640	3.7593	2.5385	2.7850	2.7850	1.5304	2.1702	2.1702		1.0958	1.0958	1.0938
H16	6.4005	7.2175	6.7336	6.4968	5.0843	5.0136	5.3169	4.0988	2.8103	2.6064	3.1507	2.1830	3.0878	2.5356	1.0958		1.7678	1.7671
H17	6.4005	7.2175	6.4968	6.7336	5.0843	5.3169	5.0136	4.0988	2.8103	3.1507	2.6064	2.1830	2.5356	3.0878	1.0958	1.7678		1.7671
H18	6.9364	7.8848	7.0137	7.0137	5.8040	6.0275	6.0275	4.5603	3.4896	3.7887	3.7887	2.1783	2.5148	2.5148	1.0938	1.7671	1.7671

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	110.472	C1	C5	H7	110.472
C1	C5	O8	108.692	H2	C1	H3	108.555
H2	C1	H4	108.555	H2	C1	C5	110.447
H3	C1	H4	108.196	H3	C1	C5	110.508
H4	C1	C5	110.508	C5	O8	C9	113.440
H6	C5	H7	106.713	H6	C5	O8	110.245
H7	C5	O8	110.245	O8	C9	H10	110.383
O8	C9	H11	110.383	O8	C9	C12	108.920
C9	C12	H13	108.477	C9	C12	H14	108.477
C9	C12	C15	112.487	H10	C9	H11	106.634
H10	C9	C12	110.254	H11	C9	C12	110.254
C12	C15	H16	111.379	C12	C15	H17	111.379
C12	C15	H18	111.121	H13	C12	H14	106.515
H13	C12	C15	110.339	H14	C12	C15	110.339
H16	C15	H17	107.540	H16	C15	H18	107.615
H17	C15	H18	107.615

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.384
2	H	0.112
3	H	0.125
4	H	0.125
5	C	-0.027
6	H	0.082
7	H	0.082
8	O	-0.242
9	C	-0.027
10	H	0.079
11	H	0.079
12	C	-0.181
13	H	0.106
14	H	0.106
15	C	-0.382
16	H	0.115
17	H	0.115
18	H	0.116

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

	x	y	z	Total
	0.749	-0.432	0.000	0.865
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.574	1.696	0.000
y	1.696	-38.574	0.000
z	0.000	0.000	-39.076

Traceless
	x	y	z
x	0.251	1.696	0.000
y	1.696	0.251	0.000
z	0.000	0.000	-0.502

Polar
3z²-r²	-1.004
x²-y²	0.000
xy	1.696
xz	0.000
yz	0.000

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

	x	y	z
x	8.772	1.133	0.000
y	1.133	10.687	0.000
z	0.000	0.000	7.964

<r²> (average value of r²) Å²

<r²>	286.813
(<r²>)^1/2	16.936

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

using model chemistry: B3LYP/6-31G(2df,p)

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: B3LYP/6-31G(2df,p)

States and conformations

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