CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G*

	hartrees
Energy at 0K	-272.011048
Energy at 298.15K	-272.024529
HF Energy	-271.177683
Nuclear repulsion energy	250.210552

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 MP2/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3209	3026	20.58
2	A'	3198	3016	25.41
3	A'	3121	2943	20.83
4	A'	3117	2940	13.45
5	A'	3104	2927	21.09
6	A'	3041	2867	65.20
7	A'	3024	2852	25.91
8	A'	1601	1510	0.22
9	A'	1583	1493	6.22
10	A'	1571	1482	4.52
11	A'	1565	1476	2.94
12	A'	1558	1470	1.28
13	A'	1499	1414	4.26
14	A'	1473	1389	1.33
15	A'	1466	1382	29.99
16	A'	1434	1352	33.49
17	A'	1368	1290	12.89
18	A'	1214	1145	22.25
19	A'	1190	1122	173.67
20	A'	1154	1088	5.01
21	A'	1103	1041	3.95
22	A'	1068	1007	11.70
23	A'	942	889	5.15
24	A'	924	871	8.06
25	A'	504	476	3.74
26	A'	415	392	1.12
27	A'	314	296	0.77
28	A'	143	135	0.47
29	A"	3220	3037	19.85
30	A"	3193	3011	46.37
31	A"	3170	2989	3.86
32	A"	3082	2906	45.98
33	A"	3068	2893	62.43
34	A"	1566	1477	7.32
35	A"	1549	1461	5.23
36	A"	1355	1278	0.08
37	A"	1332	1256	1.00
38	A"	1308	1234	0.94
39	A"	1244	1173	8.37
40	A"	1214	1145	0.61
41	A"	934	880	1.56
42	A"	849	801	0.56
43	A"	790	745	1.46
44	A"	272	257	1.00
45	A"	246	232	0.01
46	A"	159	150	3.91
47	A"	94	89	1.35
48	A"	71	67	0.27

Unscaled Zero Point Vibrational Energy (zpe) 37309.6 cm^-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 35182.9 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 MP2/6-31G*

A	B	C
0.52384	0.04245	0.04077

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

Geometric Data calculated at MP2/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.015	2.843	0.000
H2	1.964	3.386	0.000
H3	0.445	3.130	0.886
H4	0.445	3.130	-0.886
C5	1.262	1.351	0.000
H6	1.844	1.052	-0.887
H7	1.844	1.052	0.887
O8	0.000	0.706	0.000
C9	0.126	-0.705	0.000
H10	0.687	-1.043	-0.888
H11	0.687	-1.043	0.888
C12	-1.267	-1.299	0.000
H13	-1.801	-0.926	0.880
H14	-1.801	-0.926	-0.880
C15	-1.239	-2.824	0.000
H16	-0.722	-3.209	-0.885
H17	-0.722	-3.209	0.885
H18	-2.252	-3.232	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		1.0937	1.0921	1.0921	1.5125	2.1635	2.1635	2.3657	3.6576	3.9992	3.9992	4.7288	4.7862	4.7862	6.0978	6.3575	6.3575	6.8978
H2	1.0937		1.7772	1.7772	2.1528	2.4996	2.4996	3.3227	4.4849	4.6938	4.6938	5.6911	5.7917	5.7917	6.9866	7.1753	7.1753	7.8471
H3	1.0921	1.7772		1.7725	2.1494	3.0691	2.5048	2.6193	3.9492	4.5409	4.1799	4.8305	4.6365	4.9615	6.2501	6.6840	6.4452	6.9671
H4	1.0921	1.7772	1.7725		2.1494	2.5048	3.0691	2.6193	3.9492	4.1799	4.5409	4.8305	4.9615	4.6365	6.2501	6.4452	6.6840	6.9671
C5	1.5125	2.1528	2.1494	2.1494		1.1020	1.1020	1.4174	2.3489	2.6168	2.6168	3.6632	3.9170	3.9170	4.8659	5.0504	5.0504	5.7754
H6	2.1635	2.4996	3.0691	2.5048	1.1020		1.7746	2.0752	2.6126	2.3930	2.9796	3.9991	4.5080	4.1473	5.0308	4.9737	5.2799	5.9935
H7	2.1635	2.4996	2.5048	3.0691	1.1020	1.7746		2.0752	2.6126	2.9796	2.3930	3.9991	4.1473	4.5080	5.0308	5.2799	4.9737	5.9935
O8	2.3657	3.3227	2.6193	2.6193	1.4174	2.0752	2.0752		1.4166	2.0781	2.0781	2.3717	2.5849	2.5849	3.7402	4.0775	4.0775	4.5367
C9	3.6576	4.4849	3.9492	3.9492	2.3489	2.6126	2.6126	1.4166		1.1034	1.1034	1.5146	2.1303	2.1303	2.5198	2.7873	2.7873	3.4704
H10	3.9992	4.6938	4.5409	4.1799	2.6168	2.3930	2.9796	2.0781	1.1034		1.7761	2.1620	3.0549	2.4914	2.7692	2.5840	3.1336	3.7715
H11	3.9992	4.6938	4.1799	4.5409	2.6168	2.9796	2.3930	2.0781	1.1034	1.7761		2.1620	2.4914	3.0549	2.7692	3.1336	2.5840	3.7715
C12	4.7288	5.6911	4.8305	4.8305	3.6632	3.9991	3.9991	2.3717	1.5146	2.1620	2.1620		1.0948	1.0948	1.5247	2.1739	2.1739	2.1698
H13	4.7862	5.7917	4.6365	4.9615	3.9170	4.5080	4.1473	2.5849	2.1303	3.0549	2.4914	1.0948		1.7597	2.1659	3.0802	2.5248	2.5093
H14	4.7862	5.7917	4.9615	4.6365	3.9170	4.1473	4.5080	2.5849	2.1303	2.4914	3.0549	1.0948	1.7597		2.1659	2.5248	3.0802	2.5093
C15	6.0978	6.9866	6.2501	6.2501	4.8659	5.0308	5.0308	3.7402	2.5198	2.7692	2.7692	1.5247	2.1659	2.1659		1.0943	1.0943	1.0930
H16	6.3575	7.1753	6.6840	6.4452	5.0504	4.9737	5.2799	4.0775	2.7873	2.5840	3.1336	2.1739	3.0802	2.5248	1.0943		1.7692	1.7676
H17	6.3575	7.1753	6.4452	6.6840	5.0504	5.2799	4.9737	4.0775	2.7873	3.1336	2.5840	2.1739	2.5248	3.0802	1.0943	1.7692		1.7676
H18	6.8978	7.8471	6.9671	6.9671	5.7754	5.9935	5.9935	4.5367	3.4704	3.7715	3.7715	2.1698	2.5093	2.5093	1.0930	1.7676	1.7676

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	110.704	C1	C5	H7	110.704
C1	C5	O8	107.643	H2	C1	H3	108.798
H2	C1	H4	108.798	H2	C1	C5	110.354
H3	C1	H4	108.491	H3	C1	C5	110.177
H4	C1	C5	110.177	C5	O8	C9	111.953
H6	C5	H7	107.248	H6	C5	O8	110.282
H7	C5	O8	110.282	O8	C9	H10	110.489
O8	C9	H11	110.489	O8	C9	C12	107.969
C9	C12	H13	108.378	C9	C12	H14	108.378
C9	C12	C15	112.007	H10	C9	H11	107.191
H10	C9	C12	110.360	H11	C9	C12	110.360
C12	C15	H16	111.144	C12	C15	H17	111.144
C12	C15	H18	110.897	H13	C12	H14	106.962
H13	C12	C15	110.475	H14	C12	C15	110.475
H16	C15	H17	107.865	H16	C15	H18	107.820
H17	C15	H18	107.820

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-31G*

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: MP2/6-31G*

States and conformations

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