CCCBDB calculation results Page

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

Energy calculated at MP2/SDD

	hartrees
Energy at 0K	-271.657589
Energy at 298.15K	-271.670746
HF Energy	-271.096677
Nuclear repulsion energy	244.025986

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3132	3023	40.31
2	A'	3122	3014	47.70
3	A'	3054	2948	26.71
4	A'	3031	2926	29.62
5	A'	3015	2911	43.40
6	A'	2992	2889	83.02
7	A'	2978	2874	43.63
8	A'	1556	1502	2.71
9	A'	1549	1495	3.71
10	A'	1544	1490	7.89
11	A'	1540	1487	2.69
12	A'	1534	1481	1.87
13	A'	1466	1415	0.18
14	A'	1458	1407	22.37
15	A'	1450	1399	0.24
16	A'	1411	1362	32.63
17	A'	1364	1316	12.47
18	A'	1177	1136	1.15
19	A'	1132	1092	7.78
20	A'	1078	1041	135.52
21	A'	1058	1021	0.82
22	A'	1000	966	24.38
23	A'	913	882	4.07
24	A'	842	813	10.70
25	A'	475	459	5.16
26	A'	384	371	1.61
27	A'	296	286	1.29
28	A'	133	128	0.88
29	A"	3151	3042	41.69
30	A"	3127	3018	87.01
31	A"	3102	2995	2.64
32	A"	3048	2942	54.76
33	A"	3033	2928	57.01
34	A"	1543	1490	9.20
35	A"	1523	1470	6.81
36	A"	1329	1283	0.03
37	A"	1297	1252	0.06
38	A"	1282	1237	0.38
39	A"	1200	1158	8.92
40	A"	1173	1133	1.39
41	A"	930	898	1.01
42	A"	851	821	1.90
43	A"	798	770	2.49
44	A"	245	236	1.17
45	A"	226	218	0.00
46	A"	135	131	6.84
47	A"	75	72	2.98
48	A"	60	58	0.21

Unscaled Zero Point Vibrational Energy (zpe) 36405.7 cm^-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 35142.4 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 MP2/SDD

A	B	C
0.49986	0.04019	0.03858

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

Geometric Data calculated at MP2/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.012	2.936	0.000
H2	1.955	3.513	0.000
H3	0.429	3.206	0.896
H4	0.429	3.206	-0.896
C5	1.311	1.422	0.000
H6	1.886	1.123	-0.901
H7	1.886	1.123	0.901
O8	0.000	0.723	0.000
C9	0.134	-0.754	0.000
H10	0.698	-1.076	-0.902
H11	0.698	-1.076	0.902
C12	-1.291	-1.349	0.000
H13	-1.827	-0.978	0.893
H14	-1.827	-0.978	-0.893
C15	-1.260	-2.911	0.000
H16	-0.737	-3.295	-0.896
H17	-0.737	-3.295	0.896
H18	-2.285	-3.322	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		1.1056	1.1026	1.1026	1.5425	2.2046	2.2046	2.4326	3.7931	4.1239	4.1239	4.8645	4.9164	4.9164	6.2722	6.5335	6.5335	7.0731
H2	1.1056		1.7961	1.7961	2.1872	2.5549	2.5549	3.4062	4.6397	4.8429	4.8429	5.8461	5.9385	5.9385	7.1831	7.3757	7.3757	8.0432
H3	1.1026	1.7961		1.7918	2.1821	3.1127	2.5414	2.6736	4.0710	4.6518	4.2903	4.9506	4.7530	5.0783	6.4083	6.8436	6.6049	7.1260
H4	1.1026	1.7961	1.7918		2.1821	2.5414	3.1127	2.6736	4.0710	4.2903	4.6518	4.9506	5.0783	4.7530	6.4083	6.6049	6.8436	7.1260
C5	1.5425	2.1872	2.1821	2.1821		1.1099	1.1099	1.4859	2.4750	2.7264	2.7264	3.8020	4.0506	4.0506	5.0386	5.2207	5.2207	5.9534
H6	2.2046	2.5549	3.1127	2.5414	1.1099		1.8029	2.1278	2.7217	2.4997	3.0825	4.1253	4.6278	4.2660	5.1941	5.1384	5.4435	6.1617
H7	2.2046	2.5549	2.5414	3.1127	1.1099	1.8029		2.1278	2.7217	3.0825	2.4997	4.1253	4.2660	4.6278	5.1941	5.4435	5.1384	6.1617
O8	2.4326	3.4062	2.6736	2.6736	1.4859	2.1278	2.1278		1.4839	2.1305	2.1305	2.4420	2.6513	2.6513	3.8464	4.1830	4.1830	4.6463
C9	3.7931	4.6397	4.0710	4.0710	2.4750	2.7217	2.7217	1.4839		1.1115	1.1115	1.5442	2.1659	2.1659	2.5674	2.8314	2.8314	3.5273
H10	4.1239	4.8429	4.6518	4.2903	2.7264	2.4997	3.0825	2.1305	1.1115		1.8045	2.2011	3.0992	2.5266	2.8304	2.6426	3.1962	3.8410
H11	4.1239	4.8429	4.2903	4.6518	2.7264	3.0825	2.4997	2.1305	1.1115	1.8045		2.2011	2.5266	3.0992	2.8304	3.1962	2.6426	3.8410
C12	4.8645	5.8461	4.9506	4.9506	3.8020	4.1253	4.1253	2.4420	1.5442	2.2011	2.2011		1.1051	1.1051	1.5621	2.2132	2.2132	2.2091
H13	4.9164	5.9385	4.7530	5.0783	4.0506	4.6278	4.2660	2.6513	2.1659	3.0992	2.5266	1.1051		1.7850	2.2034	3.1237	2.5613	2.5500
H14	4.9164	5.9385	5.0783	4.7530	4.0506	4.2660	4.6278	2.6513	2.1659	2.5266	3.0992	1.1051	1.7850		2.2034	2.5613	3.1237	2.5500
C15	6.2722	7.1831	6.4083	6.4083	5.0386	5.1941	5.1941	3.8464	2.5674	2.8304	2.8304	1.5621	2.2034	2.2034		1.1060	1.1060	1.1045
H16	6.5335	7.3757	6.8436	6.6049	5.2207	5.1384	5.4435	4.1830	2.8314	2.6426	3.1962	2.2132	3.1237	2.5613	1.1060		1.7911	1.7884
H17	6.5335	7.3757	6.6049	6.8436	5.2207	5.4435	5.1384	4.1830	2.8314	3.1962	2.6426	2.2132	2.5613	3.1237	1.1060	1.7911		1.7884
H18	7.0731	8.0432	7.1260	7.1260	5.9534	6.1617	6.1617	4.6463	3.5273	3.8410	3.8410	2.2091	2.5500	2.5500	1.1045	1.7884	1.7884

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	111.397	C1	C5	H7	111.397
C1	C5	O8	106.869	H2	C1	H3	108.854
H2	C1	H4	108.854	H2	C1	C5	110.284
H3	C1	H4	108.688	H3	C1	C5	110.061
H4	C1	C5	110.061	C5	O8	C9	112.893
H6	C5	H7	108.620	H6	C5	O8	109.256
H7	C5	O8	109.256	O8	C9	H10	109.506
O8	C9	H11	109.506	O8	C9	C12	107.481
C9	C12	H13	108.539	C9	C12	H14	108.539
C9	C12	C15	111.483	H10	C9	H11	108.524
H10	C9	C12	110.903	H11	C9	C12	110.903
C12	C15	H16	110.936	C12	C15	H17	110.936
C12	C15	H18	110.704	H13	C12	H14	107.726
H13	C12	C15	110.226	H14	C12	C15	110.226
H16	C15	H17	108.139	H16	C15	H18	108.003
H17	C15	H18	108.003

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/SDD

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/SDD

States and conformations

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