CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULLultrafine/6-31G*

	hartrees
Energy at 0K	-272.637363
Energy at 298.15K
HF Energy	-272.355718
Nuclear repulsion energy	248.207262

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 B2PLYP=FULLultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3175	3012	34.21
2	A'	3153	2991	38.42
3	A'	3080	2922	48.18
4	A'	3076	2918	15.97
5	A'	3061	2904	23.31
6	A'	3024	2869	72.75
7	A'	2995	2842	36.76
8	A'	1581	1500	0.55
9	A'	1561	1481	2.53
10	A'	1556	1476	10.90
11	A'	1547	1467	0.21
12	A'	1540	1461	0.33
13	A'	1522	1444	1.12
14	A'	1467	1392	34.93
15	A'	1461	1386	3.51
16	A'	1423	1350	1.26
17	A'	1325	1257	2.30
18	A'	1251	1187	40.07
19	A'	1186	1125	133.66
20	A'	1155	1096	23.41
21	A'	1096	1040	0.49
22	A'	1057	1003	1.35
23	A'	1000	948	21.04
24	A'	925	877	6.55
25	A'	496	471	1.24
26	A'	387	367	2.91
27	A'	318	302	0.75
28	A'	141	134	0.95
29	A"	3150	2989	60.55
30	A"	3127	2966	34.91
31	A"	3092	2934	7.23
32	A"	3073	2915	66.60
33	A"	3026	2871	61.33
34	A"	1551	1471	6.13
35	A"	1537	1458	4.71
36	A"	1356	1287	0.05
37	A"	1343	1274	0.01
38	A"	1283	1217	2.00
39	A"	1231	1168	6.22
40	A"	1197	1136	0.27
41	A"	978	928	0.01
42	A"	835	792	0.67
43	A"	760	721	2.50
44	A"	259	245	0.81
45	A"	239	227	2.78
46	A"	141	134	1.33
47	A"	105	100	1.21
48	A"	75	71	1.32

Unscaled Zero Point Vibrational Energy (zpe) 36958.0 cm^-1
Scaled (by 0.9487) Zero Point Vibrational Energy (zpe) 35062.0 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 B2PLYP=FULLultrafine/6-31G*

A	B	C
0.54810	0.04030	0.03890

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.479	2.777	0.000
C2	1.430	1.248	0.000
C3	-1.556	-2.617	0.000
O4	-1.403	-1.220	0.000
C5	-0.052	-0.815	0.000
C6	0.000	0.704	0.000
H7	-2.627	-2.826	0.000
H8	2.510	3.142	0.000
H9	0.978	3.185	0.884
H10	0.978	3.185	-0.884
H11	1.966	0.867	0.878
H12	1.966	0.867	-0.878
H13	-1.105	-3.081	0.891
H14	-1.105	-3.081	-0.891
H15	-0.541	1.070	-0.880
H16	-0.541	1.070	0.880
H17	0.472	-1.213	-0.886
H18	0.472	-1.213	0.886

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5297	6.1895	4.9275	3.9047	2.5461	6.9467	1.0938	1.0944	1.0944	2.1581	2.1581	6.4646	6.4646	2.7869	2.7869	4.2096	4.2096
C2	1.5297		4.8847	3.7576	2.5403	1.5301	5.7502	2.1798	2.1765	2.1765	1.0969	1.0969	5.0957	5.0957	2.1661	2.1661	2.7860	2.7860
C3	6.1895	4.8847		1.4060	2.3477	3.6682	1.0914	7.0499	6.3934	6.3934	5.0314	5.0314	1.1008	1.1008	3.9246	3.9246	2.6209	2.6209
O4	4.9275	3.7576	1.4060		1.4111	2.3815	2.0196	5.8598	5.0850	5.0850	4.0591	4.0591	2.0851	2.0851	2.6002	2.6002	2.0740	2.0740
C5	3.9047	2.5403	2.3477	1.4111		1.5204	3.2679	4.7137	4.2244	4.2244	2.7694	2.7694	2.6530	2.6530	2.1375	2.1375	1.1033	1.1033
C6	2.5461	1.5301	3.6682	2.3815	1.5204		4.4009	3.4987	2.8094	2.8094	2.1591	2.1591	4.0430	4.0430	1.0957	1.0957	2.1643	2.1643
H7	6.9467	5.7502	1.0914	2.0196	3.2679	4.4009		7.8746	7.0654	7.0654	5.9588	5.9588	1.7819	1.7819	4.5065	4.5065	3.6044	3.6044
H8	1.0938	2.1798	7.0499	5.8598	4.7137	3.4987	7.8746		1.7687	1.7687	2.4985	2.4985	7.2519	7.2519	3.7914	3.7914	4.8893	4.8893
H9	1.0944	2.1765	6.3934	5.0850	4.2244	2.8094	7.0654	1.7687		1.7673	2.5201	3.0747	6.6039	6.8381	3.1450	2.6043	4.7681	4.4274
H10	1.0944	2.1765	6.3934	5.0850	4.2244	2.8094	7.0654	1.7687	1.7673		3.0747	2.5201	6.8381	6.6039	2.6043	3.1450	4.4274	4.7681
H11	2.1581	1.0969	5.0314	4.0591	2.7694	2.1591	5.9588	2.4985	2.5201	3.0747		1.7557	5.0019	5.3054	3.0685	2.5154	3.1098	2.5610
H12	2.1581	1.0969	5.0314	4.0591	2.7694	2.1591	5.9588	2.4985	3.0747	2.5201	1.7557		5.3054	5.0019	2.5154	3.0685	2.5610	3.1098
H13	6.4646	5.0957	1.1008	2.0851	2.6530	4.0430	1.7819	7.2519	6.6039	6.8381	5.0019	5.3054		1.7813	4.5483	4.1897	3.0223	2.4447
H14	6.4646	5.0957	1.1008	2.0851	2.6530	4.0430	1.7819	7.2519	6.8381	6.6039	5.3054	5.0019	1.7813		4.1897	4.5483	2.4447	3.0223
H15	2.7869	2.1661	3.9246	2.6002	2.1375	1.0957	4.5065	3.7914	3.1450	2.6043	3.0685	2.5154	4.5483	4.1897		1.7591	2.4980	3.0591
H16	2.7869	2.1661	3.9246	2.6002	2.1375	1.0957	4.5065	3.7914	2.6043	3.1450	2.5154	3.0685	4.1897	4.5483	1.7591		3.0591	2.4980
H17	4.2096	2.7860	2.6209	2.0740	1.1033	2.1643	3.6044	4.8893	4.7681	4.4274	3.1098	2.5610	3.0223	2.4447	2.4980	3.0591		1.7724
H18	4.2096	2.7860	2.6209	2.0740	1.1033	2.1643	3.6044	4.8893	4.4274	4.7681	2.5610	3.1098	2.4447	3.0223	3.0591	2.4980	1.7724

picture of Butane, 1-methoxy- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	112.638	C1	C2	H11	109.394
C1	C2	H12	109.394	C2	C1	H8	111.295
C2	C1	H9	110.994	C2	C1	H10	110.994
C2	C6	C5	112.765	C2	C6	H15	110.061
C2	C6	H16	110.061	C3	O4	C5	112.889
O4	C3	H7	107.265	O4	C3	H13	111.990
O4	C3	H14	111.990	O4	C5	C6	108.598
O4	C5	H17	110.544	O4	C5	H18	110.544
C5	C6	H15	108.486	C5	C6	H16	108.486
C6	C2	H11	109.445	C6	C2	H12	109.445
C6	C5	H17	110.140	C6	C5	H18	110.140
H7	C3	H13	108.747	H7	C3	H14	108.747
H8	C1	H9	107.858	H8	C1	H10	107.858
H9	C1	H10	107.686	H11	C2	H12	106.326
H13	C3	H14	108.017	H15	C6	H16	106.784
H17	C5	H18	106.874

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂O (Butane, 1-methoxy-)

using model chemistry: B2PLYP=FULLultrafine/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 (Butane, 1-methoxy-)

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

All results from a given calculation for C₅H₁₂O (Butane, 1-methoxy-)