CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G*

	hartrees
Energy at 0K	-272.037694
Energy at 298.15K	-272.051190
HF Energy	-271.177814
Nuclear repulsion energy	250.432358

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 MP2=FULL/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3210	3024	20.32
2	A'	3199	3014	25.15
3	A'	3121	2941	20.84
4	A'	3118	2938	13.29
5	A'	3105	2926	20.89
6	A'	3041	2866	65.12
7	A'	3025	2850	25.97
8	A'	1602	1509	0.26
9	A'	1584	1493	6.33
10	A'	1572	1481	4.61
11	A'	1565	1475	2.96
12	A'	1559	1469	1.29
13	A'	1501	1414	4.22
14	A'	1474	1389	1.39
15	A'	1467	1383	30.52
16	A'	1435	1352	33.15
17	A'	1369	1290	12.42
18	A'	1216	1146	23.65
19	A'	1193	1124	172.30
20	A'	1155	1089	4.91
21	A'	1105	1041	4.02
22	A'	1070	1008	11.67
23	A'	944	889	5.22
24	A'	925	872	8.02
25	A'	506	476	3.76
26	A'	416	392	1.12
27	A'	315	297	0.77
28	A'	143	135	0.47
29	A"	3221	3035	19.61
30	A"	3194	3010	45.80
31	A"	3171	2988	3.95
32	A"	3082	2904	45.68
33	A"	3068	2891	62.52
34	A"	1567	1477	7.43
35	A"	1550	1460	5.32
36	A"	1357	1278	0.09
37	A"	1334	1257	1.04
38	A"	1310	1234	0.98
39	A"	1245	1173	8.34
40	A"	1216	1145	0.63
41	A"	935	881	1.59
42	A"	851	801	0.57
43	A"	791	745	1.49
44	A"	273	258	1.01
45	A"	247	233	0.01
46	A"	161	152	3.90
47	A"	96	90	1.36
48	A"	71	67	0.26

Unscaled Zero Point Vibrational Energy (zpe) 37336.8 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 35178.8 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 MP2=FULL/6-31G*

A	B	C
0.52470	0.04254	0.04085

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.020	2.845	0.000
H2	1.967	3.392	0.000
H3	0.449	3.132	0.886
H4	0.449	3.132	-0.886
C5	1.265	1.353	0.000
H6	1.843	1.051	-0.887
H7	1.843	1.051	0.887
O8	0.000	0.708	0.000
C9	0.123	-0.706	0.000
H10	0.685	-1.040	-0.887
H11	0.685	-1.040	0.887
C12	-1.269	-1.302	0.000
H13	-1.804	-0.929	0.879
H14	-1.804	-0.929	-0.879
C15	-1.241	-2.827	0.000
H16	-0.724	-3.211	-0.884
H17	-0.724	-3.211	0.884
H18	-2.253	-3.239	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		1.0934	1.0917	1.0917	1.5123	2.1646	2.1646	2.3686	3.6628	3.9999	3.9999	4.7373	4.7948	4.7948	6.1058	6.3643	6.3643	6.9085
H2	1.0934		1.7762	1.7762	2.1562	2.5062	2.5062	3.3277	4.4933	4.6982	4.6982	5.7013	5.8016	5.8016	6.9968	7.1847	7.1847	7.8594
H3	1.0917	1.7762		1.7715	2.1478	3.0685	2.5047	2.6199	3.9521	4.5396	4.1789	4.8373	4.6440	4.9681	6.2565	6.6890	6.4506	6.9766
H4	1.0917	1.7762	1.7715		2.1478	2.5047	3.0685	2.6199	3.9521	4.1789	4.5396	4.8373	4.9681	4.6440	6.2565	6.4506	6.6890	6.9766
C5	1.5123	2.1562	2.1478	2.1478		1.1013	1.1013	1.4199	2.3543	2.6176	2.6176	3.6702	3.9237	3.9237	4.8730	5.0565	5.0565	5.7843
H6	2.1646	2.5062	3.0685	2.5047	1.1013		1.7736	2.0743	2.6139	2.3906	2.9770	4.0015	4.5100	4.1499	5.0332	4.9755	5.2813	5.9973
H7	2.1646	2.5062	2.5047	3.0685	1.1013	1.7736		2.0743	2.6139	2.9770	2.3906	4.0015	4.1499	4.5100	5.0332	5.2813	4.9755	5.9973
O8	2.3686	3.3277	2.6199	2.6199	1.4199	2.0743	2.0743		1.4187	2.0767	2.0767	2.3769	2.5893	2.5893	3.7456	4.0819	4.0819	4.5441
C9	3.6628	4.4933	3.9521	3.9521	2.3543	2.6139	2.6139	1.4187		1.1026	1.1026	1.5145	2.1294	2.1294	2.5213	2.7884	2.7884	3.4728
H10	3.9999	4.6982	4.5396	4.1789	2.6176	2.3906	2.9770	2.0767	1.1026		1.7749	2.1625	3.0542	2.4915	2.7727	2.5880	3.1363	3.7753
H11	3.9999	4.6982	4.1789	4.5396	2.6176	2.9770	2.3906	2.0767	1.1026	1.7749		2.1625	2.4915	3.0542	2.7727	3.1363	2.5880	3.7753
C12	4.7373	5.7013	4.8373	4.8373	3.6702	4.0015	4.0015	2.3769	1.5145	2.1625	2.1625		1.0944	1.0944	1.5247	2.1734	2.1734	2.1722
H13	4.7948	5.8016	4.6440	4.9681	3.9237	4.5100	4.1499	2.5893	2.1294	3.0542	2.4915	1.0944		1.7583	2.1658	3.0796	2.5248	2.5120
H14	4.7948	5.8016	4.9681	4.6440	3.9237	4.1499	4.5100	2.5893	2.1294	2.4915	3.0542	1.0944	1.7583		2.1658	2.5248	3.0796	2.5120
C15	6.1058	6.9968	6.2565	6.2565	4.8730	5.0332	5.0332	3.7456	2.5213	2.7727	2.7727	1.5247	2.1658	2.1658		1.0940	1.0940	1.0928
H16	6.3643	7.1847	6.6890	6.4506	5.0565	4.9755	5.2813	4.0819	2.7884	2.5880	3.1363	2.1734	3.0796	2.5248	1.0940		1.7684	1.7664
H17	6.3643	7.1847	6.4506	6.6890	5.0565	5.2813	4.9755	4.0819	2.7884	3.1363	2.5880	2.1734	2.5248	3.0796	1.0940	1.7684		1.7664
H18	6.9085	7.8594	6.9766	6.9766	5.7843	5.9973	5.9973	4.5441	3.4728	3.7753	3.7753	2.1722	2.5120	2.5120	1.0928	1.7664	1.7664

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	110.850	C1	C5	H7	110.850
C1	C5	O8	107.723	H2	C1	H3	108.748
H2	C1	H4	108.748	H2	C1	C5	110.652
H3	C1	H4	108.461	H3	C1	C5	110.090
H4	C1	C5	110.090	C5	O8	C9	112.072
H6	C5	H7	107.269	H6	C5	O8	110.083
H7	C5	O8	110.083	O8	C9	H10	110.271
O8	C9	H11	110.271	O8	C9	C12	108.218
C9	C12	H13	108.338	C9	C12	H14	108.338
C9	C12	C15	112.118	H10	C9	H11	107.193
H10	C9	C12	110.449	H11	C9	C12	110.449
C12	C15	H16	111.119	C12	C15	H17	111.119
C12	C15	H18	111.099	H13	C12	H14	106.889
H13	C12	C15	110.490	H14	C12	C15	110.490
H16	C15	H17	107.838	H16	C15	H18	107.753
H17	C15	H18	107.753

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/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: MP2=FULL/6-31G*

States and conformations

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