CCCBDB calculation results Page

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

Energy calculated at HF/6-311G**

	hartrees
Energy at 0K	-271.256091
Energy at 298.15K	-271.269833
Nuclear repulsion energy	258.975840

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4190	3807	58.07
2	A	3256	2958	30.10
3	A	3228	2933	90.70
4	A	3216	2922	80.91
5	A	3209	2916	67.23
6	A	3187	2895	71.38
7	A	3178	2887	38.41
8	A	3160	2871	16.94
9	A	3157	2869	74.46
10	A	3150	2862	14.84
11	A	3141	2854	10.10
12	A	3124	2838	40.09
13	A	1651	1500	2.85
14	A	1629	1480	6.14
15	A	1624	1475	8.63
16	A	1618	1470	4.66
17	A	1614	1467	3.68
18	A	1605	1458	1.47
19	A	1592	1447	2.99
20	A	1542	1401	1.21
21	A	1534	1393	6.00
22	A	1515	1377	0.61
23	A	1486	1350	4.54
24	A	1444	1312	1.81
25	A	1414	1284	12.05
26	A	1385	1258	10.11
27	A	1352	1228	54.02
28	A	1278	1161	3.02
29	A	1275	1159	6.97
30	A	1209	1099	2.98
31	A	1179	1071	100.70
32	A	1107	1006	0.17
33	A	1100	999	7.49
34	A	1050	954	3.54
35	A	1002	911	1.59
36	A	971	883	0.59
37	A	881	800	3.44
38	A	815	740	4.24
39	A	528	480	8.59
40	A	474	431	1.48
41	A	414	376	1.81
42	A	301	273	5.51
43	A	289	262	66.97
44	A	264	240	59.53
45	A	241	219	1.82
46	A	234	213	0.65
47	A	124	113	4.16
48	A	70	64	3.88

Unscaled Zero Point Vibrational Energy (zpe) 38503.3 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 34980.3 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 HF/6-311G**

A	B	C
0.16524	0.07566	0.05654

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

Geometric Data calculated at HF/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.768	1.693	-0.018
H2	-1.790	1.648	-0.370
H3	-0.786	1.934	1.043
H4	-0.264	2.506	-0.533
O5	-2.087	-0.865	-0.236
H6	-2.575	-1.571	0.147
C7	-0.817	-0.793	0.360
H8	-0.908	-0.632	1.436
H9	-0.283	-1.727	0.207
C10	-0.045	0.365	-0.262
H11	-0.020	0.185	-1.336
C12	2.304	-0.729	-0.177
H13	3.326	-0.556	0.149
H14	1.989	-1.679	0.242
H15	2.317	-0.833	-1.260
C16	1.401	0.429	0.252
H17	1.843	1.356	-0.104
H18	1.394	0.500	1.340

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0826	1.0887	1.0864	2.8863	3.7341	2.5145	2.7460	3.4613	1.5309	2.1375	3.9154	4.6736	4.3629	4.1754	2.5249	2.6332	2.8175
H2	1.0826		1.7575	1.7586	2.5340	3.3532	2.7273	3.0400	3.7412	2.1687	2.4918	4.7390	5.5952	5.0722	4.8803	3.4730	3.6545	3.7922
H3	1.0887	1.7575		1.7565	3.3414	4.0358	2.8110	2.5991	3.7888	2.1711	3.0507	4.2583	4.8894	4.6254	4.7523	2.7703	2.9253	2.6258
H4	1.0864	1.7586	1.7565		3.8439	4.7352	3.4618	3.7605	4.2973	2.1687	2.4675	4.1461	4.7675	4.8156	4.2818	2.7757	2.4379	3.2064
O5	2.8863	2.5340	3.3414	3.8439		0.9395	1.4053	2.0593	2.0480	2.3842	2.5670	4.3943	5.4356	4.1839	4.5219	3.7527	4.5163	4.0573
H6	3.7341	3.3532	4.0358	4.7352	0.9395		1.9343	2.3066	2.2975	3.2117	3.4370	4.9619	5.9871	4.5657	5.1433	4.4518	5.3052	4.6321
C7	2.5145	2.7273	2.8110	3.4618	1.4053	1.9343		1.0913	1.0869	1.5244	2.1142	3.1679	4.1547	2.9446	3.5280	2.5345	3.4505	2.7413
H8	2.7460	3.0400	2.5991	3.7605	2.0593	2.3066	1.0913		1.7600	2.1502	3.0236	3.5959	4.4254	3.3030	4.2077	2.8034	3.7269	2.5664
H9	3.4613	3.7412	3.7888	4.2973	2.0480	2.2975	1.0869	1.7600		2.1576	2.4716	2.8000	3.7947	2.2727	3.1166	2.7363	3.7582	3.0087
C10	1.5309	2.1687	2.1711	2.1687	2.3842	3.2117	1.5244	2.1502	2.1576		1.0892	2.5936	3.5189	2.9276	2.8301	1.5366	2.1381	2.1575
H11	2.1375	2.4918	3.0507	2.4675	2.5670	3.4370	2.1142	3.0236	2.4716	1.0892		2.7533	3.7347	3.1623	2.5499	2.1450	2.5216	3.0424
C12	3.9154	4.7390	4.2583	4.1461	4.3943	4.9619	3.1679	3.5959	2.8000	2.5936	2.7533		1.0861	1.0853	1.0870	1.5303	2.1376	2.1546
H13	4.6736	5.5952	4.8894	4.7675	5.4356	5.9871	4.1547	4.4254	3.7947	3.5189	3.7347	1.0861		1.7485	1.7544	2.1645	2.4337	2.5032
H14	4.3629	5.0722	4.6254	4.8156	4.1839	4.5657	2.9446	3.3030	2.2727	2.9276	3.1623	1.0853	1.7485		1.7548	2.1883	3.0588	2.5112
H15	4.1754	4.8803	4.7523	4.2818	4.5219	5.1433	3.5280	4.2077	3.1166	2.8301	2.5499	1.0870	1.7544	1.7548		2.1714	2.5205	3.0633
C16	2.5249	3.4730	2.7703	2.7757	3.7527	4.4518	2.5345	2.8034	2.7363	1.5366	2.1450	1.5303	2.1645	2.1883	2.1714		1.0872	1.0899
H17	2.6332	3.6545	2.9253	2.4379	4.5163	5.3052	3.4505	3.7269	3.7582	2.1381	2.5216	2.1376	2.4337	3.0588	2.5205	1.0872		1.7376
H18	2.8175	3.7922	2.6258	3.2064	4.0573	4.6321	2.7413	2.5664	3.0087	2.1575	3.0424	2.1546	2.5032	2.5112	3.0633	1.0899	1.7376

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	110.770	C1	C10	H11	108.155
C1	C10	C16	110.794	H2	C1	H3	108.081
H2	C1	H4	108.345	H2	C1	C10	110.993
H3	C1	H4	107.717	H3	C1	C10	110.822
H4	C1	C10	110.763	O5	C7	H8	110.512
O5	C7	H9	109.865	O5	C7	C10	108.873
H6	O5	C7	109.555	C7	C10	H11	106.803
C7	C10	C16	111.787	H8	C7	H9	107.810
H8	C7	C10	109.466	H9	C7	C10	110.309
C10	C16	C12	115.488	C10	C16	H17	107.927
C10	C16	H18	109.277	H11	C10	C16	108.352
C12	C16	H17	108.318	C12	C16	H18	109.483
H13	C12	H14	107.266	H13	C12	H15	107.673
H13	C12	C16	110.489	H14	C12	H15	107.759
H14	C12	C16	112.461	H15	C12	C16	110.990
H17	C16	H18	105.906

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.219
2	H	0.118
3	H	0.076
4	H	0.086
5	O	-0.485
6	H	0.245
7	C	0.155
8	H	0.064
9	H	0.075
10	C	-0.240
11	H	0.103
12	C	-0.224
13	H	0.093
14	H	0.082
15	H	0.088
16	C	-0.198
17	H	0.095
18	H	0.086

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

	x	y	z	Total
	0.485	-1.054	1.089	1.591
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.653	3.252	-2.676
y	3.252	-37.782	-1.668
z	-2.676	-1.668	-40.295

Traceless
	x	y	z
x	-1.615	3.252	-2.676
y	3.252	2.692	-1.668
z	-2.676	-1.668	-1.077

Polar
3z²-r²	-2.154
x²-y²	-2.872
xy	3.252
xz	-2.676
yz	-1.668

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

	x	y	z
x	9.413	-0.097	-0.033
y	-0.097	8.764	-0.082
z	-0.033	-0.082	7.832

<r²> (average value of r²) Å²

<r²>	215.600
(<r²>)^1/2	14.683

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

using model chemistry: HF/6-311G**

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/6-311G**

States and conformations

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