CCCBDB calculation results Page

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

Energy calculated at B1B95/aug-cc-pVDZ

	hartrees
Energy at 0K	-272.851149
Energy at 298.15K	-272.864461
Nuclear repulsion energy

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 B1B95/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3158	3025	24.55
2	A'	3147	3014	31.38
3	A'	3075	2946	26.79
4	A'	3072	2943	17.84
5	A'	3057	2929	32.35
6	A'	2996	2870	87.96
7	A'	2979	2853	31.86
8	A'	1508	1445	3.50
9	A'	1493	1430	5.22
10	A'	1484	1422	3.47
11	A'	1475	1413	1.57
12	A'	1470	1408	1.21
13	A'	1437	1376	3.15
14	A'	1397	1338	18.31
15	A'	1389	1331	19.90
16	A'	1365	1308	10.16
17	A'	1309	1254	9.21
18	A'	1190	1140	184.92
19	A'	1177	1127	57.38
20	A'	1117	1070	5.30
21	A'	1086	1040	7.57
22	A'	1058	1014	9.67
23	A'	913	875	1.52
24	A'	902	864	8.19
25	A'	488	467	3.30
26	A'	405	388	0.77
27	A'	300	287	0.66
28	A'	137	131	0.40
29	A"	3162	3029	26.55
30	A"	3139	3007	59.13
31	A"	3115	2984	0.92
32	A"	3027	2900	38.17
33	A"	3013	2886	68.58
34	A"	1474	1412	7.18
35	A"	1458	1396	6.21
36	A"	1301	1246	0.43
37	A"	1286	1232	2.43
38	A"	1253	1200	1.60
39	A"	1186	1136	6.41
40	A"	1161	1112	0.53
41	A"	892	854	1.00
42	A"	812	778	0.69
43	A"	754	722	1.57
44	A"	246	236	0.62
45	A"	228	218	0.00
46	A"	149	143	3.28
47	A"	95	91	1.52
48	A"	67	64	0.17

Unscaled Zero Point Vibrational Energy (zpe) 36199.9 cm^-1
Scaled (by 0.9579) Zero Point Vibrational Energy (zpe) 34675.8 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 B1B95/aug-cc-pVDZ

A	B	C
0.53089	0.04253	0.04089

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

Geometric Data calculated at B1B95/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.029	2.845	0.000
H2	1.990	3.371	0.000
H3	0.466	3.150	0.888
H4	0.466	3.150	-0.888
C5	1.252	1.353	0.000
H6	1.830	1.046	-0.888
H7	1.830	1.046	0.888
O8	0.000	0.706	0.000
C9	0.113	-0.697	0.000
H10	0.679	-1.030	-0.889
H11	0.679	-1.030	0.889
C12	-1.271	-1.307	0.000
H13	-1.813	-0.940	0.880
H14	-1.813	-0.940	-0.880
C15	-1.231	-2.827	0.000
H16	-0.712	-3.213	-0.885
H17	-0.712	-3.213	0.885
H18	-2.243	-3.246	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		1.0953	1.0947	1.0947	1.5088	2.1609	2.1609	2.3741	3.6592	3.9913	3.9913	4.7462	4.8145	4.8145	6.1055	6.3657	6.3657	6.9139
H2	1.0953		1.7775	1.7775	2.1489	2.4943	2.4943	3.3261	4.4804	4.6773	4.6773	5.7018	5.8155	5.8155	6.9845	7.1720	7.1720	7.8545
H3	1.0947	1.7775		1.7759	2.1530	3.0732	2.5079	2.6421	3.9645	4.5471	4.1856	4.8650	4.6823	5.0049	6.2762	6.7103	6.4717	7.0023
H4	1.0947	1.7775	1.7759		2.1530	2.5079	3.0732	2.6421	3.9645	4.1856	4.5471	4.8650	5.0049	4.6823	6.2762	6.4717	6.7103	7.0023
C5	1.5088	2.1489	2.1530	2.1530		1.1037	1.1037	1.4089	2.3452	2.6069	2.6069	3.6653	3.9270	3.9270	4.8612	5.0488	5.0488	5.7754
H6	2.1609	2.4943	3.0732	2.5079	1.1037		1.7765	2.0624	2.6030	2.3735	2.9650	3.9920	4.5099	4.1488	5.0153	4.9600	5.2676	5.9824
H7	2.1609	2.4943	2.5079	3.0732	1.1037	1.7765		2.0624	2.6030	2.9650	2.3735	3.9920	4.1488	4.5099	5.0153	5.2676	4.9600	5.9824
O8	2.3741	3.3261	2.6421	2.6421	1.4089	2.0624	2.0624		1.4078	2.0649	2.0649	2.3800	2.6018	2.6018	3.7408	4.0806	4.0806	4.5435
C9	3.6592	4.4804	3.9645	3.9645	2.3452	2.6030	2.6030	1.4078		1.1048	1.1048	1.5117	2.1309	2.1309	2.5179	2.7919	2.7919	3.4701
H10	3.9913	4.6773	4.5471	4.1856	2.6069	2.3735	2.9650	2.0649	1.1048		1.7773	2.1602	3.0566	2.4930	2.7685	2.5887	3.1383	3.7726
H11	3.9913	4.6773	4.1856	4.5471	2.6069	2.9650	2.3735	2.0649	1.1048	1.7773		2.1602	2.4930	3.0566	2.7685	3.1383	2.5887	3.7726
C12	4.7462	5.7018	4.8650	4.8650	3.6653	3.9920	3.9920	2.3800	1.5117	2.1602	2.1602		1.0965	1.0965	1.5204	2.1752	2.1752	2.1689
H13	4.8145	5.8155	4.6823	5.0049	3.9270	4.5099	4.1488	2.6018	2.1309	3.0566	2.4930	1.0965		1.7599	2.1612	3.0814	2.5255	2.5048
H14	4.8145	5.8155	5.0049	4.6823	3.9270	4.1488	4.5099	2.6018	2.1309	2.4930	3.0566	1.0965	1.7599		2.1612	2.5255	3.0814	2.5048
C15	6.1055	6.9845	6.2762	6.2762	4.8612	5.0153	5.0153	3.7408	2.5179	2.7685	2.7685	1.5204	2.1612	2.1612		1.0968	1.0968	1.0948
H16	6.3657	7.1720	6.7103	6.4717	5.0488	4.9600	5.2676	4.0806	2.7919	2.5887	3.1383	2.1752	3.0814	2.5255	1.0968		1.7709	1.7684
H17	6.3657	7.1720	6.4717	6.7103	5.0488	5.2676	4.9600	4.0806	2.7919	3.1383	2.5887	2.1752	2.5255	3.0814	1.0968	1.7709		1.7684
H18	6.9139	7.8545	7.0023	7.0023	5.7754	5.9824	5.9824	4.5435	3.4701	3.7726	3.7726	2.1689	2.5048	2.5048	1.0948	1.7684	1.7684

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	110.651	C1	C5	H7	110.651
C1	C5	O8	108.864	H2	C1	H3	108.514
H2	C1	H4	108.514	H2	C1	C5	110.198
H3	C1	H4	108.411	H3	C1	C5	110.569
H4	C1	C5	110.569	C5	O8	C9	112.738
H6	C5	H7	107.177	H6	C5	O8	109.742
H7	C5	O8	109.742	O8	C9	H10	109.951
O8	C9	H11	109.951	O8	C9	C12	109.165
C9	C12	H13	108.524	C9	C12	H14	108.524
C9	C12	C15	112.276	H10	C9	H11	107.098
H10	C9	C12	110.329	H11	C9	C12	110.329
C12	C15	H16	111.398	C12	C15	H17	111.398
C12	C15	H18	111.016	H13	C12	H14	106.738
H13	C12	C15	110.299	H14	C12	C15	110.299
H16	C15	H17	107.666	H16	C15	H18	107.587
H17	C15	H18	107.587

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.596
2	H	-0.160
3	H	-0.168
4	H	-0.168
5	C	0.846
6	H	-0.318
7	H	-0.318
8	O	-0.522
9	C	0.780
10	H	-0.385
11	H	-0.385
12	C	0.817
13	H	-0.336
14	H	-0.336
15	C	0.629
16	H	-0.188
17	H	-0.188
18	H	-0.196

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

	x	y	z	Total
	0.842	-0.511	0.000	0.985
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	10.307	1.143	0.000
y	1.143	12.363	0.000
z	0.000	0.000	9.154

<r²> (average value of r²) Å²

<r²>	284.759
(<r²>)^1/2	16.875

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

using model chemistry: B1B95/aug-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: B1B95/aug-cc-pVDZ

States and conformations

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