CCCBDB calculation results Page

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

Energy calculated at MP2/cc-pVDZ

	hartrees
Energy at 0K	-272.106313
Energy at 298.15K	-272.119737
HF Energy	-271.197400
Nuclear repulsion energy	249.687422

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3197	3045	20.20
2	A'	3183	3032	24.75
3	A'	3098	2951	20.67
4	A'	3094	2947	16.32
5	A'	3080	2934	27.88
6	A'	3013	2870	77.93
7	A'	2995	2853	27.94
8	A'	1537	1464	0.63
9	A'	1516	1444	6.43
10	A'	1506	1434	4.78
11	A'	1501	1430	1.54
12	A'	1491	1420	0.49
13	A'	1459	1390	3.85
14	A'	1416	1349	24.10
15	A'	1410	1343	24.49
16	A'	1385	1319	17.90
17	A'	1324	1261	14.04
18	A'	1194	1138	105.04
19	A'	1184	1127	106.54
20	A'	1128	1074	4.49
21	A'	1094	1042	5.71
22	A'	1065	1014	10.95
23	A'	923	879	2.08
24	A'	911	867	9.72
25	A'	495	472	3.50
26	A'	412	392	0.95
27	A'	306	291	0.60
28	A'	139	132	0.30
29	A"	3202	3050	20.02
30	A"	3177	3026	45.95
31	A"	3153	3003	4.58
32	A"	3057	2912	47.30
33	A"	3043	2898	73.48
34	A"	1499	1428	6.66
35	A"	1481	1410	5.58
36	A"	1316	1253	0.44
37	A"	1300	1238	2.21
38	A"	1270	1210	1.75
39	A"	1207	1150	8.19
40	A"	1180	1124	0.53
41	A"	903	860	1.72
42	A"	825	786	0.33
43	A"	773	736	1.19
44	A"	268	255	1.00
45	A"	246	235	0.00
46	A"	158	150	3.12
47	A"	92	88	1.03
48	A"	69	66	0.13

Unscaled Zero Point Vibrational Energy (zpe) 36635.3 cm^-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 34895.1 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 MP2/cc-pVDZ

A	B	C
0.52068	0.04237	0.04070

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

Geometric Data calculated at MP2/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.491	-2.638	0.000
H2	-2.528	-3.011	0.000
H3	-0.976	-3.025	0.893
H4	-0.976	-3.025	-0.893
C5	-1.468	-1.120	0.000
H6	-1.995	-0.720	-0.893
H7	-1.995	-0.720	0.893
O8	-0.114	-0.703	0.000
C9	0.000	0.708	0.000
H10	-0.503	1.139	-0.894
H11	-0.503	1.139	0.894
C12	1.476	1.074	0.000
H13	1.948	0.615	0.887
H14	1.948	0.615	-0.887
C15	1.692	2.588	0.000
H16	1.239	3.055	-0.891
H17	1.239	3.055	0.891
H18	2.765	2.839	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		1.1022	1.1014	1.1014	1.5185	2.1749	2.1749	2.3753	3.6632	4.0055	4.0055	4.7522	4.8165	4.8165	6.1196	6.3762	6.3762	6.9364
H2	1.1022		1.7914	1.7914	2.1683	2.5166	2.5166	3.3404	4.4972	4.7042	4.7042	5.7205	5.8288	5.8288	7.0120	7.1960	7.1960	7.8896
H3	1.1014	1.7914		1.7861	2.1607	3.0888	2.5199	2.6324	3.9598	4.5556	4.1905	4.8585	4.6685	4.9961	6.2784	6.7116	6.4700	7.0121
H4	1.1014	1.7914	1.7861		2.1607	2.5199	3.0888	2.6324	3.9598	4.1905	4.5556	4.8585	4.9961	4.6685	6.2784	6.4700	6.7116	7.0121
C5	1.5185	2.1683	2.1607	2.1607		1.1111	1.1111	1.4171	2.3444	2.6143	2.6143	3.6718	3.9328	3.9328	4.8722	5.0547	5.0547	5.7960
H6	2.1749	2.5166	3.0888	2.5199	1.1111		1.7865	2.0820	2.6105	2.3838	2.9793	4.0076	4.5269	4.1624	5.0333	4.9701	5.2808	6.0098
H7	2.1749	2.5166	2.5199	3.0888	1.1111	1.7865		2.0820	2.6105	2.9793	2.3838	4.0076	4.1624	4.5269	5.0333	5.2808	4.9701	6.0098
O8	2.3753	3.3404	2.6324	2.6324	1.4171	2.0820	2.0820		1.4153	2.0840	2.0840	2.3844	2.6029	2.6029	3.7542	4.0920	4.0920	4.5644
C9	3.6632	4.4972	3.9598	3.9598	2.3444	2.6105	2.6105	1.4153		1.1125	1.1125	1.5207	2.1420	2.1420	2.5297	2.7995	2.7995	3.4910
H10	4.0055	4.7042	4.5556	4.1905	2.6143	2.3838	2.9793	2.0840	1.1125		1.7877	2.1721	3.0738	2.5057	2.7777	2.5886	3.1446	3.7901
H11	4.0055	4.7042	4.1905	4.5556	2.6143	2.9793	2.3838	2.0840	1.1125	1.7877		2.1721	2.5057	3.0738	2.7777	3.1446	2.5886	3.7901
C12	4.7522	5.7205	4.8585	4.8585	3.6718	4.0076	4.0076	2.3844	1.5207	2.1721	2.1721		1.1040	1.1040	1.5298	2.1853	2.1853	2.1856
H13	4.8165	5.8288	4.6685	4.9961	3.9328	4.5269	4.1624	2.6029	2.1420	3.0738	2.5057	1.1040		1.7731	2.1780	3.1009	2.5405	2.5295
H14	4.8165	5.8288	4.9961	4.6685	3.9328	4.1624	4.5269	2.6029	2.1420	2.5057	3.0738	1.1040	1.7731		2.1780	2.5405	3.1009	2.5295
C15	6.1196	7.0120	6.2784	6.2784	4.8722	5.0333	5.0333	3.7542	2.5297	2.7777	2.7777	1.5298	2.1780	2.1780		1.1037	1.1037	1.1018
H16	6.3762	7.1960	6.7116	6.4700	5.0547	4.9701	5.2808	4.0920	2.7995	2.5886	3.1446	2.1853	3.1009	2.5405	1.1037		1.7829	1.7809
H17	6.3762	7.1960	6.4700	6.7116	5.0547	5.2808	4.9701	4.0920	2.7995	3.1446	2.5886	2.1853	2.5405	3.1009	1.1037	1.7829		1.7809
H18	6.9364	7.8896	7.0121	7.0121	5.7960	6.0098	6.0098	4.5644	3.4910	3.7901	3.7901	2.1856	2.5295	2.5295	1.1018	1.7809	1.7809

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	110.648	C1	C5	H7	110.648
C1	C5	O8	107.974	H2	C1	H3	108.774
H2	C1	H4	108.774	H2	C1	C5	110.663
H3	C1	H4	108.359	H3	C1	C5	110.108
H4	C1	C5	110.108	C5	O8	C9	111.731
H6	C5	H7	107.014	H6	C5	O8	110.287
H7	C5	O8	110.287	O8	C9	H10	110.490
O8	C9	H11	110.490	O8	C9	C12	108.550
C9	C12	H13	108.347	C9	C12	H14	108.347
C9	C12	C15	112.045	H10	C9	H11	106.929
H10	C9	C12	110.191	H11	C9	C12	110.191
C12	C15	H16	111.127	C12	C15	H17	111.127
C12	C15	H18	111.267	H13	C12	H14	106.850
H13	C12	C15	110.537	H14	C12	C15	110.537
H16	C15	H17	107.746	H16	C15	H18	107.701
H17	C15	H18	107.701

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ

States and conformations

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