CCCBDB calculation results Page

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

Energy calculated at MP3/6-31+G**

	hartrees
Energy at 0K	-272.162250
Energy at 298.15K
HF Energy	-271.191854
Nuclear repulsion energy	248.725767

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 MP3/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at MP3/6-31+G**

A	B	C
0.54964	0.04047	0.03906

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

Geometric Data calculated at MP3/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.517	2.774	0.000
C2	1.446	1.239	0.000
C3	-1.578	-2.633	0.000
O4	-1.425	-1.218	0.000
C5	-0.063	-0.802	0.000
C6	0.000	0.719	0.000
H7	-2.643	-2.845	0.000
H8	2.548	3.123	0.000
H9	1.019	3.178	0.880
H10	1.019	3.178	-0.880
H11	1.963	0.859	0.882
H12	1.963	0.859	-0.882
H13	-1.132	-3.087	0.889
H14	-1.132	-3.087	-0.889
H15	-0.521	1.086	-0.883
H16	-0.521	1.086	0.883
H17	0.452	-1.196	-0.884
H18	0.452	-1.196	0.884

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5365	6.2302	4.9592	3.9092	2.5540	6.9914	1.0887	1.0890	1.0890	2.1547	2.1547	6.4924	6.4924	2.7898	2.7898	4.2040	4.2040
C2	1.5365		4.9130	3.7792	2.5380	1.5366	5.7794	2.1826	2.1719	2.1719	1.0904	1.0904	5.1133	5.1133	2.1620	2.1620	2.7745	2.7745
C3	6.2302	4.9130		1.4232	2.3769	3.7052	1.0864	7.0822	6.4259	6.4259	5.0510	5.0510	1.0929	1.0929	3.9663	3.9663	2.6399	2.6399
O4	4.9592	3.7792	1.4232		1.4248	2.4052	2.0322	5.8851	5.1067	5.1067	4.0711	4.0711	2.0897	2.0897	2.6284	2.6284	2.0754	2.0754
C5	3.9092	2.5380	2.3769	1.4248		1.5225	3.2915	4.7139	4.2174	4.2174	2.7641	2.7641	2.6744	2.6744	2.1346	2.1346	1.0963	1.0963
C6	2.5540	1.5366	3.7052	2.4052	1.5225		4.4374	3.5030	2.8035	2.8035	2.1565	2.1565	4.0687	4.0687	1.0895	1.0895	2.1572	2.1572
H7	6.9914	5.7794	1.0864	2.0322	3.2915	4.4374		7.9100	7.1040	7.1040	5.9764	5.9764	1.7702	1.7702	4.5539	4.5539	3.6172	3.6172
H8	1.0887	2.1826	7.0822	5.8851	4.7139	3.5030	7.9100		1.7652	1.7652	2.4988	2.4988	7.2725	7.2725	3.7882	3.7882	4.8812	4.8812
H9	1.0890	2.1719	6.4259	5.1067	4.2174	2.8035	7.1040	1.7652		1.7601	2.5039	3.0615	6.6237	6.8558	3.1399	2.5979	4.7504	4.4106
H10	1.0890	2.1719	6.4259	5.1067	4.2174	2.8035	7.1040	1.7652	1.7601		3.0615	2.5039	6.8558	6.6237	2.5979	3.1399	4.4106	4.7504
H11	2.1547	1.0904	5.0510	4.0711	2.7641	2.1565	5.9764	2.4988	2.5039	3.0615		1.7633	5.0147	5.3180	3.0561	2.4948	3.1023	2.5506
H12	2.1547	1.0904	5.0510	4.0711	2.7641	2.1565	5.9764	2.4988	3.0615	2.5039	1.7633		5.3180	5.0147	2.4948	3.0561	2.5506	3.1023
H13	6.4924	5.1133	1.0929	2.0897	2.6744	4.0687	1.7702	7.2725	6.6237	6.8558	5.0147	5.3180		1.7776	4.5745	4.2173	3.0377	2.4666
H14	6.4924	5.1133	1.0929	2.0897	2.6744	4.0687	1.7702	7.2725	6.8558	6.6237	5.3180	5.0147	1.7776		4.2173	4.5745	2.4666	3.0377
H15	2.7898	2.1620	3.9663	2.6284	2.1346	1.0895	4.5539	3.7882	3.1399	2.5979	3.0561	2.4948	4.5745	4.2173		1.7667	2.4810	3.0464
H16	2.7898	2.1620	3.9663	2.6284	2.1346	1.0895	4.5539	3.7882	2.5979	3.1399	2.4948	3.0561	4.2173	4.5745	1.7667		3.0464	2.4810
H17	4.2040	2.7745	2.6399	2.0754	1.0963	2.1572	3.6172	4.8812	4.7504	4.4106	3.1023	2.5506	3.0377	2.4666	2.4810	3.0464		1.7686
H18	4.2040	2.7745	2.6399	2.0754	1.0963	2.1572	3.6172	4.8812	4.4106	4.7504	2.5506	3.1023	2.4666	3.0377	3.0464	2.4810	1.7686

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	112.420	C1	C2	H11	109.032
C1	C2	H12	109.032	C2	C1	H8	111.341
C2	C1	H9	110.474	C2	C1	H10	110.474
C2	C6	C5	112.129	C2	C6	H15	109.655
C2	C6	H16	109.655	C3	O4	C5	113.139
O4	C3	H7	107.386	O4	C3	H13	111.631
O4	C3	H14	111.631	O4	C5	C6	109.340
O4	C5	H17	110.127	O4	C5	H18	110.127
C5	C6	H15	108.482	C5	C6	H16	108.482
C6	C2	H11	109.173	C6	C2	H12	109.173
C6	C5	H17	109.848	C6	C5	H18	109.848
H7	C3	H13	108.637	H7	C3	H14	108.637
H8	C1	H9	108.305	H8	C1	H10	108.305
H9	C1	H10	107.832	H11	C2	H12	107.908
H13	C3	H14	108.827	H15	C6	H16	108.351
H17	C5	H18	107.530

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP3/6-31+G**

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: MP3/6-31+G**

States and conformations

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