CCCBDB calculation results Page

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

Energy calculated at B3PW91/3-21G

	hartrees
Energy at 0K	-271.393560
Energy at 298.15K	-271.406883
Nuclear repulsion energy	247.875947

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 B3PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	3025	21.63
2	A'	3130	3008	27.83
3	A'	3078	2959	17.31
4	A'	3071	2952	13.22
5	A'	3051	2933	23.48
6	A'	2990	2874	66.81
7	A'	2976	2861	20.29
8	A'	1592	1531	1.30
9	A'	1574	1513	7.38
10	A'	1564	1503	12.75
11	A'	1562	1502	1.05
12	A'	1550	1490	3.72
13	A'	1464	1407	1.69
14	A'	1452	1395	22.63
15	A'	1450	1394	3.23
16	A'	1393	1339	39.02
17	A'	1352	1300	11.04
18	A'	1179	1133	4.94
19	A'	1142	1098	84.49
20	A'	1108	1065	99.03
21	A'	1051	1010	0.76
22	A'	1012	973	4.87
23	A'	921	885	8.53
24	A'	883	848	6.92
25	A'	479	461	5.38
26	A'	395	380	1.67
27	A'	299	287	1.34
28	A'	133	128	0.59
29	A"	3155	3032	22.67
30	A"	3136	3014	48.52
31	A"	3106	2986	1.44
32	A"	3017	2900	55.12
33	A"	3007	2891	56.14
34	A"	1563	1503	11.02
35	A"	1543	1483	7.55
36	A"	1352	1299	0.04
37	A"	1320	1269	0.01
38	A"	1287	1237	0.76
39	A"	1208	1161	6.12
40	A"	1178	1132	1.52
41	A"	940	904	1.75
42	A"	863	830	2.57
43	A"	796	765	4.59
44	A"	245	236	0.47
45	A"	235	226	0.65
46	A"	151	145	4.02
47	A"	95	92	1.40
48	A"	64	62	0.95

Unscaled Zero Point Vibrational Energy (zpe) 36630.6 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 35209.3 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 B3PW91/3-21G

A	B	C
0.50893	0.04174	0.04004

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

Geometric Data calculated at B3PW91/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.975	2.887	0.000
H2	1.900	3.474	0.000
H3	0.387	3.139	0.888
H4	0.387	3.139	-0.888
C5	1.282	1.393	0.000
H6	1.872	1.117	-0.890
H7	1.872	1.117	0.890
O8	0.000	0.708	0.000
C9	0.145	-0.736	0.000
H10	0.700	-1.077	-0.891
H11	0.700	-1.077	0.891
C12	-1.264	-1.325	0.000
H13	-1.791	-0.948	0.884
H14	-1.791	-0.948	-0.884
C15	-1.233	-2.861	0.000
H16	-0.712	-3.240	-0.889
H17	-0.712	-3.240	0.889
H18	-2.248	-3.273	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		1.0955	1.0944	1.0944	1.5254	2.1742	2.1742	2.3867	3.7164	4.0720	4.0720	4.7695	4.8104	4.8104	6.1572	6.4164	6.4164	6.9522
H2	1.0955		1.7855	1.7855	2.1711	2.5192	2.5192	3.3553	4.5607	4.7900	4.7900	5.7476	5.8276	5.8276	7.0671	7.2584	7.2584	7.9201
H3	1.0944	1.7855		1.7759	2.1542	3.0747	2.5084	2.6171	3.9831	4.5871	4.2280	4.8418	4.6319	4.9594	6.2784	6.7126	6.4733	6.9897
H4	1.0944	1.7855	1.7759		2.1542	2.5084	3.0747	2.6171	3.9831	4.2280	4.5871	4.8418	4.9594	4.6319	6.2784	6.4733	6.7126	6.9897
C5	1.5254	2.1711	2.1542	2.1542		1.1027	1.1027	1.4533	2.4130	2.6891	2.6891	3.7236	3.9631	3.9631	4.9413	5.1210	5.1210	5.8507
H6	2.1742	2.5192	3.0747	2.5084	1.1027		1.7806	2.1127	2.6847	2.4876	3.0597	4.0728	4.5643	4.2052	5.1242	5.0656	5.3689	6.0862
H7	2.1742	2.5192	2.5084	3.0747	1.1027	1.7806		2.1127	2.6847	3.0597	2.4876	4.0728	4.2052	4.5643	5.1242	5.3689	5.0656	6.0862
O8	2.3867	3.3553	2.6171	2.6171	1.4533	2.1127	2.1127		1.4514	2.1146	2.1146	2.3938	2.5950	2.5950	3.7761	4.1090	4.1090	4.5723
C9	3.7164	4.5607	3.9831	3.9831	2.4130	2.6847	2.6847	1.4514		1.1037	1.1037	1.5272	2.1395	2.1395	2.5328	2.7918	2.7918	3.4880
H10	4.0720	4.7900	4.5871	4.2280	2.6891	2.4876	3.0597	2.1146	1.1037		1.7822	2.1708	3.0619	2.4946	2.7770	2.5829	3.1367	3.7826
H11	4.0720	4.7900	4.2280	4.5871	2.6891	3.0597	2.4876	2.1146	1.1037	1.7822		2.1708	2.4946	3.0619	2.7770	3.1367	2.5829	3.7826
C12	4.7695	5.7476	4.8418	4.8418	3.7236	4.0728	4.0728	2.3938	1.5272	2.1708	2.1708		1.0964	1.0964	1.5367	2.1822	2.1822	2.1830
H13	4.8104	5.8276	4.6319	4.9594	3.9631	4.5643	4.2052	2.5950	2.1395	3.0619	2.4946	1.0964		1.7687	2.1802	3.0919	2.5331	2.5292
H14	4.8104	5.8276	4.9594	4.6319	3.9631	4.2052	4.5643	2.5950	2.1395	2.4946	3.0619	1.0964	1.7687		2.1802	2.5331	3.0919	2.5292
C15	6.1572	7.0671	6.2784	6.2784	4.9413	5.1242	5.1242	3.7761	2.5328	2.7770	2.7770	1.5367	2.1802	2.1802		1.0973	1.0973	1.0958
H16	6.4164	7.2584	6.7126	6.4733	5.1210	5.0656	5.3689	4.1090	2.7918	2.5829	3.1367	2.1822	3.0919	2.5331	1.0973		1.7772	1.7748
H17	6.4164	7.2584	6.4733	6.7126	5.1210	5.3689	5.0656	4.1090	2.7918	3.1367	2.5829	2.1822	2.5331	3.0919	1.0973	1.7772		1.7748
H18	6.9522	7.9201	6.9897	6.9897	5.8507	6.0862	6.0862	4.5723	3.4880	3.7826	3.7826	2.1830	2.5292	2.5292	1.0958	1.7748	1.7748

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	110.611	C1	C5	H7	110.611
C1	C5	O8	106.473	H2	C1	H3	109.245
H2	C1	H4	109.245	H2	C1	C5	110.795
H3	C1	H4	108.457	H3	C1	C5	109.530
H4	C1	C5	109.530	C5	O8	C9	112.340
H6	C5	H7	107.683	H6	C5	O8	110.747
H7	C5	O8	110.747	O8	C9	H10	110.971
O8	C9	H11	110.971	O8	C9	C12	106.930
C9	C12	H13	108.146	C9	C12	H14	108.146
C9	C12	C15	111.512	H10	C9	H11	107.677
H10	C9	C12	110.157	H11	C9	C12	110.157
C12	C15	H16	110.777	C12	C15	H17	110.777
C12	C15	H18	110.936	H13	C12	H14	107.537
H13	C12	C15	110.680	H14	C12	C15	110.680
H16	C15	H17	108.150	H16	C15	H18	108.044
H17	C15	H18	108.044

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.637
2	H	0.204
3	H	0.227
4	H	0.227
5	C	-0.161
6	H	0.193
7	H	0.193
8	O	-0.493
9	C	-0.132
10	H	0.188
11	H	0.188
12	C	-0.459
13	H	0.228
14	H	0.228
15	C	-0.627
16	H	0.208
17	H	0.208
18	H	0.217

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

	x	y	z	Total
	1.052	-0.594	0.000	1.208
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.060	1.989	0.000
y	1.989	-38.017	0.000
z	0.000	0.000	-39.231

Traceless
	x	y	z
x	0.564	1.989	0.000
y	1.989	0.629	0.000
z	0.000	0.000	-1.193

Polar
3z²-r²	-2.386
x²-y²	-0.043
xy	1.989
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	289.314
(<r²>)^1/2	17.009

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

using model chemistry: B3PW91/3-21G

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: B3PW91/3-21G

States and conformations

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