CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at PBEPBE/6-31G**

	hartrees
Energy at 0K	-272.619185
Energy at 298.15K	-272.632366
Nuclear repulsion energy	256.871144

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 PBEPBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3722	3671	10.16
2	A	3085	3043	15.07
3	A	3063	3021	40.19
4	A	3057	3016	35.83
5	A	3049	3007	31.47
6	A	3001	2960	19.80
7	A	2983	2942	33.93
8	A	2976	2935	43.34
9	A	2963	2922	41.61
10	A	2953	2912	3.00
11	A	2929	2889	55.86
12	A	2882	2843	56.58
13	A	1483	1462	2.67
14	A	1475	1454	5.85
15	A	1471	1451	6.64
16	A	1466	1446	5.42
17	A	1458	1438	6.85
18	A	1447	1427	1.17
19	A	1413	1394	3.60
20	A	1377	1358	3.02
21	A	1364	1345	6.16
22	A	1348	1329	1.13
23	A	1322	1304	3.61
24	A	1289	1271	3.42
25	A	1265	1248	12.07
26	A	1233	1216	5.89
27	A	1215	1198	21.05
28	A	1155	1139	1.16
29	A	1140	1124	3.36
30	A	1102	1087	1.04
31	A	1051	1037	78.18
32	A	1028	1014	7.18
33	A	998	984	20.74
34	A	951	938	7.05
35	A	903	891	1.72
36	A	898	885	2.44
37	A	809	798	4.17
38	A	746	736	5.94
39	A	483	476	5.99
40	A	433	427	1.48
41	A	379	374	1.96
42	A	272	268	5.28
43	A	258	254	18.46
44	A	242	239	65.67
45	A	230	227	1.14
46	A	217	214	19.15
47	A	117	115	3.87
48	A	78	77	4.26

Unscaled Zero Point Vibrational Energy (zpe) 35388.1 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 34903.3 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 PBEPBE/6-31G**

A	B	C
0.16384	0.07474	0.05595

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

Geometric Data calculated at PBEPBE/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.784	1.691	-0.012
H2	-1.830	1.620	-0.344
H3	-0.784	1.937	1.065
H4	-0.302	2.527	-0.546
O5	-2.104	-0.866	-0.242
H6	-2.585	-1.591	0.193
C7	-0.807	-0.803	0.359
H8	-0.874	-0.642	1.459
H9	-0.250	-1.750	0.199
C10	-0.043	0.370	-0.266
H11	-0.020	0.186	-1.359
C12	2.314	-0.728	-0.173
H13	3.353	-0.563	0.157
H14	1.985	-1.687	0.259
H15	2.329	-0.847	-1.270
C16	1.412	0.441	0.243
H17	1.854	1.383	-0.130
H18	1.402	0.534	1.346

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.1000	1.1051	1.1027	2.8865	3.7495	2.5214	2.7594	3.4883	1.5359	2.1588	3.9342	4.7138	4.3766	4.2089	2.5393	2.6582	2.8223
H2	1.1000		1.7834	1.7889	2.5031	3.3423	2.7225	3.0465	3.7614	2.1827	2.5224	4.7668	5.6463	5.0854	4.9239	3.4993	3.6979	3.8064
H3	1.1051	1.7834		1.7821	3.3623	4.0559	2.8294	2.6101	3.8244	2.1856	3.0861	4.2705	4.9180	4.6319	4.7850	2.7814	2.9487	2.6133
H4	1.1027	1.7889	1.7821		3.8535	4.7663	3.4872	3.7930	4.3411	2.1903	2.4935	4.1924	4.8365	4.8616	4.3390	2.8119	2.4749	3.2335
O5	2.8865	2.5031	3.3623	3.8535		0.9733	1.4303	2.1106	2.1002	2.4027	2.5875	4.4205	5.4793	4.2004	4.5501	3.7815	4.5531	4.0956
H6	3.7495	3.3423	4.0559	4.7663	0.9733		1.9519	2.3303	2.3404	3.2432	3.4853	4.9883	6.0265	4.5717	5.1809	4.4841	5.3530	4.6632
C7	2.5214	2.7225	2.8294	3.4872	1.4303	1.9519		1.1138	1.1101	1.5327	2.1327	3.1673	4.1717	2.9307	3.5340	2.5464	3.4783	2.7648
H8	2.7594	3.0465	2.6101	3.7930	2.1106	2.3303	1.1138		1.7900	2.1655	3.0586	3.5830	4.4237	3.2725	4.2130	2.8067	3.7508	2.5647
H9	3.4883	3.7614	3.8244	4.3411	2.1002	2.3404	1.1101	1.7900		2.1797	2.4956	2.7853	3.7936	2.2369	3.1022	2.7500	3.7881	3.0433
C10	1.5359	2.1827	2.1856	2.1903	2.4027	3.2432	1.5327	2.1655	2.1797		1.1084	2.6022	3.5469	2.9362	2.8488	1.5427	2.1548	2.1716
H11	2.1588	2.5224	3.0861	2.4935	2.5875	3.4853	2.1327	3.0586	2.4956	1.1084		2.7735	3.7731	3.1859	2.5679	2.1633	2.5403	3.0762
C12	3.9342	4.7668	4.2705	4.1924	4.4205	4.9883	3.1673	3.5830	2.7853	2.6022	2.7735		1.1023	1.1023	1.1035	1.5345	2.1615	2.1756
H13	4.7138	5.6463	4.9180	4.8365	5.4793	6.0265	4.1717	4.4237	3.7936	3.5469	3.7731	1.1023		1.7738	1.7795	2.1869	2.4730	2.5339
H14	4.3766	5.0854	4.6319	4.8616	4.2004	4.5717	2.9307	3.2725	2.2369	2.9362	3.1859	1.1023	1.7738		1.7783	2.2044	3.0980	2.5408
H15	4.2089	4.9239	4.7850	4.3390	4.5501	5.1809	3.5340	4.2130	3.1022	2.8488	2.5679	1.1035	1.7795	1.7783		2.1884	2.5495	3.1003
C16	2.5393	3.4993	2.7814	2.8119	3.7815	4.4841	2.5464	2.8067	2.7500	1.5427	2.1633	1.5345	2.1869	2.2044	2.1884		1.1055	1.1078
H17	2.6582	3.6979	2.9487	2.4749	4.5531	5.3530	3.4783	3.7508	3.7881	2.1548	2.5403	2.1615	2.4730	3.0980	2.5495	1.1055		1.7625
H18	2.8223	3.8064	2.6133	3.2335	4.0956	4.6632	2.7648	2.5647	3.0433	2.1716	3.0762	2.1756	2.5339	2.5408	3.1003	1.1078	1.7625

picture of 1-Butanol, 2-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C10	C7	110.510	C1	C10	H11	108.371
C1	C10	C16	111.143	H2	C1	H3	107.946
H2	C1	H4	108.606	H2	C1	C10	110.712
H3	C1	H4	107.651	H3	C1	C10	110.644
H4	C1	C10	111.163	O5	C7	H8	111.507
O5	C7	H9	110.905	O5	C7	C10	108.321
H6	O5	C7	107.066	C7	C10	H11	106.595
C7	C10	C16	111.781	H8	C7	H9	107.202
H8	C7	C10	108.782	H9	C7	C10	110.105
C10	C16	C12	115.478	C10	C16	H17	107.772
C10	C16	H18	108.929	H11	C10	C16	108.250
C12	C16	H17	108.835	C12	C16	H18	109.794
H13	C12	H14	107.140	H13	C12	H15	107.554
H13	C12	C16	111.005	H14	C12	H15	107.445
H14	C12	C16	112.409	H15	C12	C16	111.053
H17	C16	H18	105.556

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.361
2	H	0.140
3	H	0.108
4	H	0.111
5	O	-0.513
6	H	0.304
7	C	0.015
8	H	0.086
9	H	0.091
10	C	-0.091
11	H	0.113
12	C	-0.372
13	H	0.118
14	H	0.119
15	H	0.122
16	C	-0.207
17	H	0.112
18	H	0.105

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

	x	y	z	Total
	0.317	-0.950	0.952	1.382
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.245	3.069	-2.434
y	3.069	-37.251	-1.525
z	-2.434	-1.525	-39.781

Traceless
	x	y	z
x	-0.728	3.069	-2.434
y	3.069	2.262	-1.525
z	-2.434	-1.525	-1.533

Polar
3z²-r²	-3.067
x²-y²	-1.993
xy	3.069
xz	-2.434
yz	-1.525

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

	x	y	z
x	9.949	-0.004	-0.040
y	-0.004	9.019	-0.136
z	-0.040	-0.136	7.916

<r²> (average value of r²) Å²

<r²>	217.292
(<r²>)^1/2	14.741

All results from a given calculation for C₅H₁₂O (1-Butanol, 2-methyl-)

using model chemistry: PBEPBE/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 (1-Butanol, 2-methyl-)

using model chemistry: PBEPBE/6-31G**

States and conformations

All results from a given calculation for C₅H₁₂O (1-Butanol, 2-methyl-)