CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G*

	hartrees
Energy at 0K	-51.463653
Energy at 298.15K	-51.476889
Nuclear repulsion energy	143.365109

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/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3095	3000	46.12
2	A'	3083	2989	54.52
3	A'	3025	2933	41.59
4	A'	3024	2932	18.41
5	A'	3010	2918	44.02
6	A'	2951	2860	120.14
7	A'	2934	2844	21.33
8	A'	1542	1495	1.28
9	A'	1526	1479	7.20
10	A'	1517	1470	3.56
11	A'	1508	1462	2.99
12	A'	1502	1456	1.53
13	A'	1453	1409	4.15
14	A'	1420	1377	1.35
15	A'	1416	1372	27.17
16	A'	1390	1347	31.58
17	A'	1326	1286	13.71
18	A'	1167	1131	22.59
19	A'	1135	1101	224.63
20	A'	1104	1070	15.08
21	A'	1044	1012	6.70
22	A'	1012	982	9.79
23	A'	900	872	7.68
24	A'	883	856	5.48
25	A'	483	468	2.86
26	A'	397	385	0.86
27	A'	299	290	0.67
28	A'	137	132	0.36
29	A"	3103	3008	48.24
30	A"	3081	2987	101.43
31	A"	3055	2962	0.51
32	A"	2975	2884	81.80
33	A"	2966	2876	65.07
34	A"	1512	1466	7.29
35	A"	1493	1448	5.61
36	A"	1313	1273	0.59
37	A"	1295	1256	2.15
38	A"	1265	1226	1.08
39	A"	1193	1156	7.85
40	A"	1169	1133	0.29
41	A"	897	869	1.40
42	A"	815	790	0.24
43	A"	759	735	1.09
44	A"	250	242	0.93
45	A"	228	221	0.00
46	A"	148	144	3.76
47	A"	90	87	1.32
48	A"	65	63	0.14

Unscaled Zero Point Vibrational Energy (zpe) 35977.3 cm^-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 34876.4 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 B3LYP/CEP-121G*

A	B	C
0.51965	0.04137	0.03975

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

Geometric Data calculated at B3LYP/CEP-121G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.020	2.894	0.000
H2	1.975	3.435	0.000
H3	0.451	3.191	0.889
H4	0.451	3.191	-0.889
C5	1.265	1.382	0.000
H6	1.849	1.084	-0.891
H7	1.849	1.084	0.891
O8	0.000	0.716	0.000
C9	0.119	-0.709	0.000
H10	0.684	-1.042	-0.891
H11	0.684	-1.042	0.891
C12	-1.288	-1.323	0.000
H13	-1.830	-0.955	0.882
H14	-1.830	-0.955	-0.882
C15	-1.253	-2.866	0.000
H16	-0.735	-3.257	-0.887
H17	-0.735	-3.257	0.887
H18	-2.268	-3.282	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		1.0979	1.0966	1.0966	1.5321	2.1809	2.1809	2.4051	3.7136	4.0498	4.0498	4.8076	4.8700	4.8700	6.1926	6.4577	6.4577	6.9968
H2	1.0979		1.7814	1.7814	2.1731	2.5177	2.5177	3.3612	4.5410	4.7447	4.7447	5.7701	5.8766	5.8766	7.0805	7.2747	7.2747	7.9455
H3	1.0966	1.7814		1.7775	2.1746	3.0924	2.5291	2.6685	4.0137	4.5984	4.2401	4.9189	4.7324	5.0527	6.3553	6.7928	6.5566	7.0773
H4	1.0966	1.7814	1.7775		2.1746	2.5291	3.0924	2.6685	4.0137	4.2401	4.5984	4.9189	5.0527	4.7324	6.3553	6.5566	6.7928	7.0773
C5	1.5321	2.1731	2.1746	2.1746		1.1057	1.1057	1.4298	2.3841	2.6472	2.6472	3.7196	3.9774	3.9774	4.9383	5.1288	5.1288	5.8511
H6	2.1809	2.5177	3.0924	2.5291	1.1057		1.7815	2.0852	2.6460	2.4247	3.0090	4.0532	4.5645	4.2064	5.1010	5.0518	5.3555	6.0669
H7	2.1809	2.5177	2.5291	3.0924	1.1057	1.7815		2.0852	2.6460	3.0090	2.4247	4.0532	4.2064	4.5645	5.1010	5.3555	5.0518	6.0669
O8	2.4051	3.3612	2.6685	2.6685	1.4298	2.0852	2.0852		1.4295	2.0863	2.0863	2.4119	2.6304	2.6304	3.7951	4.1366	4.1366	4.5966
C9	3.7136	4.5410	4.0137	4.0137	2.3841	2.6460	2.6460	1.4295		1.1066	1.1066	1.5348	2.1529	2.1529	2.5567	2.8301	2.8301	3.5099
H10	4.0498	4.7447	4.5984	4.2401	2.6472	2.4247	3.0090	2.0863	1.1066		1.7820	2.1815	3.0771	2.5152	2.8055	2.6300	3.1746	3.8110
H11	4.0498	4.7447	4.2401	4.5984	2.6472	3.0090	2.4247	2.0863	1.1066	1.7820		2.1815	2.5152	3.0771	2.8055	3.1746	2.6300	3.8110
C12	4.8076	5.7701	4.9189	4.9189	3.7196	4.0532	4.0532	2.4119	1.5348	2.1815	2.1815		1.0987	1.0987	1.5435	2.1981	2.1981	2.1903
H13	4.8700	5.8766	4.7324	5.0527	3.9774	4.5645	4.2064	2.6304	2.1529	3.0771	2.5152	1.0987		1.7634	2.1827	3.1027	2.5493	2.5266
H14	4.8700	5.8766	5.0527	4.7324	3.9774	4.2064	4.5645	2.6304	2.1529	2.5152	3.0771	1.0987	1.7634		2.1827	2.5493	3.1027	2.5266
C15	6.1926	7.0805	6.3553	6.3553	4.9383	5.1010	5.1010	3.7951	2.5567	2.8055	2.8055	1.5435	2.1827	2.1827		1.0988	1.0988	1.0973
H16	6.4577	7.2747	6.7928	6.5566	5.1288	5.0518	5.3555	4.1366	2.8301	2.6300	3.1746	2.1981	3.1027	2.5493	1.0988		1.7738	1.7717
H17	6.4577	7.2747	6.5566	6.7928	5.1288	5.3555	5.0518	4.1366	2.8301	3.1746	2.6300	2.1981	2.5493	3.1027	1.0988	1.7738		1.7717
H18	6.9968	7.9455	7.0773	7.0773	5.8511	6.0669	6.0669	4.5966	3.5099	3.8110	3.8110	2.1903	2.5266	2.5266	1.0973	1.7717	1.7717

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	110.497	C1	C5	H7	110.497
C1	C5	O8	108.532	H2	C1	H3	108.535
H2	C1	H4	108.535	H2	C1	C5	110.341
H3	C1	H4	108.283	H3	C1	C5	110.539
H4	C1	C5	110.539	C5	O8	C9	112.985
H6	C5	H7	107.335	H6	C5	O8	109.990
H7	C5	O8	109.990	O8	C9	H10	110.053
O8	C9	H11	110.053	O8	C9	C12	108.858
C9	C12	H13	108.541	C9	C12	H14	108.541
C9	C12	C15	112.315	H10	C9	H11	107.252
H10	C9	C12	110.308	H11	C9	C12	110.308
C12	C15	H16	111.475	C12	C15	H17	111.475
C12	C15	H18	110.948	H13	C12	H14	106.734
H13	C12	C15	110.264	H14	C12	C15	110.264
H16	C15	H17	107.632	H16	C15	H18	107.558
H17	C15	H18	107.558

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	-0.498
2	H	0.155
3	H	0.167
4	H	0.167
5	C	-0.098
6	H	0.123
7	H	0.123
8	O	-0.262
9	C	-0.157
10	H	0.117
11	H	0.117
12	C	-0.217
13	H	0.157
14	H	0.157
15	C	-0.537
16	H	0.156
17	H	0.156
18	H	0.175

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

	x	y	z	Total
	0.914	-0.542	0.000	1.062
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.151	2.053	0.000
y	2.053	-39.454	0.000
z	0.000	0.000	-39.779

Traceless
	x	y	z
x	0.465	2.053	0.000
y	2.053	0.011	0.000
z	0.000	0.000	-0.477

Polar
3z²-r²	-0.953
x²-y²	0.303
xy	2.053
xz	0.000
yz	0.000

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

	x	y	z
x	9.618	1.138	0.000
y	1.138	11.429	0.000
z	0.000	0.000	8.724

<r²> (average value of r²) Å²

<r²>	237.666
(<r²>)^1/2	15.416

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

using model chemistry: B3LYP/CEP-121G*

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/CEP-121G*

States and conformations

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