CCCBDB calculation results Page

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

Energy calculated at HF/6-31G(2df,p)

	hartrees
Energy at 0K	-271.216360
Energy at 298.15K	-271.230076
Nuclear repulsion energy	259.040722

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 HF/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4191	3795	53.22
2	A	3266	2957	27.14
3	A	3239	2933	75.53
4	A	3228	2923	64.59
5	A	3220	2916	53.68
6	A	3189	2888	29.97
7	A	3179	2878	100.32
8	A	3166	2867	13.18
9	A	3162	2863	48.15
10	A	3155	2857	14.73
11	A	3147	2850	8.11
12	A	3121	2826	43.16
13	A	1650	1494	2.64
14	A	1630	1476	4.66
15	A	1625	1471	6.67
16	A	1619	1466	3.10
17	A	1615	1463	2.63
18	A	1606	1454	0.93
19	A	1593	1443	5.38
20	A	1542	1397	1.07
21	A	1535	1390	4.01
22	A	1517	1373	1.03
23	A	1485	1344	6.38
24	A	1444	1307	2.43
25	A	1412	1279	12.35
26	A	1382	1252	7.55
27	A	1352	1224	51.14
28	A	1277	1156	6.29
29	A	1276	1156	2.78
30	A	1212	1097	0.44
31	A	1181	1069	99.96
32	A	1105	1001	0.15
33	A	1099	995	6.38
34	A	1048	949	3.69
35	A	999	905	1.38
36	A	970	878	0.66
37	A	878	795	3.36
38	A	813	736	4.08
39	A	527	478	7.43
40	A	472	428	1.43
41	A	414	375	1.62
42	A	301	273	4.09
43	A	285	258	59.93
44	A	263	238	55.58
45	A	243	220	2.89
46	A	232	210	1.03
47	A	124	112	3.59
48	A	73	66	3.63

Unscaled Zero Point Vibrational Energy (zpe) 38528.7 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 34887.7 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 HF/6-31G(2df,p)

A	B	C
0.16550	0.07571	0.05655

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.771	1.690	-0.014
H2	-1.792	1.648	-0.372
H3	-0.795	1.923	1.049
H4	-0.266	2.508	-0.520
O5	-2.087	-0.863	-0.231
H6	-2.573	-1.571	0.149
C7	-0.815	-0.797	0.353
H8	-0.893	-0.647	1.432
H9	-0.281	-1.732	0.191
C10	-0.045	0.366	-0.266
H11	-0.021	0.192	-1.341
C12	2.305	-0.729	-0.173
H13	3.327	-0.549	0.147
H14	1.993	-1.673	0.260
H15	2.312	-0.846	-1.253
C16	1.401	0.433	0.247
H17	1.842	1.358	-0.116
H18	1.394	0.513	1.334

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0827	1.0884	1.0863	2.8804	3.7297	2.5152	2.7514	3.4630	1.5313	2.1375	3.9163	4.6729	4.3623	4.1801	2.5237	2.6364	2.8096
H2	1.0827		1.7571	1.7588	2.5316	3.3529	2.7314	3.0541	3.7443	2.1694	2.4895	4.7404	5.5948	5.0750	4.8826	3.4724	3.6550	3.7883
H3	1.0884	1.7571		1.7559	3.3265	4.0221	2.8076	2.5999	3.7885	2.1712	3.0505	4.2580	4.8904	4.6180	4.7559	2.7724	2.9379	2.6196
H4	1.0863	1.7588	1.7559		3.8425	4.7342	3.4629	3.7628	4.2991	2.1689	2.4702	4.1477	4.7642	4.8161	4.2933	2.7702	2.4349	3.1896
O5	2.8804	2.5316	3.3265	3.8425		0.9393	1.4019	2.0587	2.0478	2.3828	2.5711	4.3940	5.4362	4.1884	4.5160	3.7517	4.5148	4.0571
H6	3.7297	3.3529	4.0221	4.7342	0.9393		1.9318	2.3069	2.2973	3.2109	3.4404	4.9600	5.9875	4.5679	5.1332	4.4518	5.3049	4.6350
C7	2.5152	2.7314	2.8076	3.4629	1.4019	1.9318		1.0919	1.0877	1.5256	2.1161	3.1640	4.1541	2.9423	3.5155	2.5367	3.4532	2.7488
H8	2.7514	3.0541	2.5999	3.7628	2.0587	2.3069	1.0919		1.7578	2.1509	3.0252	3.5789	4.4128	3.2795	4.1862	2.7990	3.7281	2.5663
H9	3.4630	3.7443	3.7885	4.2991	2.0478	2.2973	1.0877	1.7578		2.1593	2.4724	2.7975	3.7974	2.2759	3.0978	2.7421	3.7616	3.0248
C10	1.5313	2.1694	2.1712	2.1689	2.3828	3.2109	1.5256	2.1509	2.1593		1.0892	2.5940	3.5186	2.9306	2.8285	1.5365	2.1379	2.1572
H11	2.1375	2.4895	3.0505	2.4702	2.5711	3.4404	2.1161	3.0252	2.4724	1.0892		2.7601	3.7374	3.1773	2.5545	2.1454	2.5163	3.0430
C12	3.9163	4.7404	4.2580	4.1477	4.3940	4.9600	3.1640	3.5789	2.7975	2.5940	2.7601		1.0860	1.0852	1.0869	1.5303	2.1380	2.1543
H13	4.6729	5.5948	4.8904	4.7642	5.4362	5.9875	4.1541	4.4128	3.7974	3.5186	3.7374	1.0860		1.7485	1.7545	2.1640	2.4312	2.5048
H14	4.3623	5.0750	4.6180	4.8161	4.1884	4.5679	2.9423	3.2795	2.2759	2.9306	3.1773	1.0852	1.7485		1.7544	2.1878	3.0584	2.5080
H15	4.1801	4.8826	4.7559	4.2933	4.5160	5.1332	3.5155	4.1862	3.0978	2.8285	2.5545	1.0869	1.7545	1.7544		2.1718	2.5242	3.0632
C16	2.5237	3.4724	2.7724	2.7702	3.7517	4.4518	2.5367	2.7990	2.7421	1.5365	2.1454	1.5303	2.1640	2.1878	2.1718		1.0873	1.0897
H17	2.6364	3.6550	2.9379	2.4349	4.5148	5.3049	3.4532	3.7281	3.7616	2.1379	2.5163	2.1380	2.4312	3.0584	2.5242	1.0873		1.7373
H18	2.8096	3.7883	2.6196	3.1896	4.0571	4.6350	2.7488	2.5663	3.0248	2.1572	3.0430	2.1543	2.5048	2.5080	3.0632	1.0897	1.7373

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	110.734	C1	C10	H11	108.124
C1	C10	C16	110.701	H2	C1	H3	108.059
H2	C1	H4	108.368	H2	C1	C10	111.018
H3	C1	H4	107.694	H3	C1	C10	110.820
H4	C1	C10	110.760	O5	C7	H8	110.675
O5	C7	H9	110.043	O5	C7	C10	108.891
H6	O5	C7	109.619	C7	C10	H11	106.860
C7	C10	C16	111.871	H8	C7	H9	107.508
H8	C7	C10	109.402	H9	C7	C10	110.313
C10	C16	C12	115.526	C10	C16	H17	107.911
C10	C16	H18	109.269	H11	C10	C16	108.375
C12	C16	H17	108.338	C12	C16	H18	109.470
H13	C12	H14	107.281	H13	C12	H15	107.694
H13	C12	C16	110.460	H14	C12	H15	107.746
H14	C12	C16	112.429	H15	C12	C16	111.029
H17	C16	H18	105.880

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.417
2	H	0.158
3	H	0.121
4	H	0.127
5	O	-0.575
6	H	0.326
7	C	0.018
8	H	0.101
9	H	0.109
10	C	-0.071
11	H	0.117
12	C	-0.415
13	H	0.134
14	H	0.129
15	H	0.133
16	C	-0.237
17	H	0.125
18	H	0.117

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

	x	y	z	Total
	0.437	-0.984	0.992	1.464
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.136	3.175	-2.443
y	3.175	-37.491	-1.572
z	-2.443	-1.572	-39.778

Traceless
	x	y	z
x	-1.501	3.175	-2.443
y	3.175	2.466	-1.572
z	-2.443	-1.572	-0.964

Polar
3z²-r²	-1.929
x²-y²	-2.645
xy	3.175
xz	-2.443
yz	-1.572

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

	x	y	z
x	9.175	-0.047	-0.039
y	-0.047	8.479	-0.067
z	-0.039	-0.067	7.555

<r²> (average value of r²) Å²

<r²>	215.223
(<r²>)^1/2	14.670

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

using model chemistry: HF/6-31G(2df,p)

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: HF/6-31G(2df,p)

States and conformations

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