CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-272.599226
Energy at 298.15K	-272.612382
Nuclear repulsion energy	256.761037

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3648	3588	7.91
2	A	3083	3032	16.16
3	A	3058	3008	41.82
4	A	3053	3003	41.38
5	A	3044	2994	32.23
6	A	2997	2948	20.72
7	A	2982	2933	37.27
8	A	2977	2927	43.59
9	A	2961	2912	44.79
10	A	2952	2903	3.85
11	A	2934	2885	53.88
12	A	2887	2839	56.76
13	A	1499	1474	2.17
14	A	1490	1466	6.48
15	A	1488	1463	7.35
16	A	1483	1459	5.78
17	A	1475	1450	7.38
18	A	1464	1440	1.27
19	A	1425	1402	3.90
20	A	1391	1368	3.60
21	A	1378	1355	5.69
22	A	1361	1339	1.43
23	A	1333	1311	3.89
24	A	1302	1280	3.04
25	A	1277	1256	13.58
26	A	1239	1219	4.69
27	A	1225	1205	23.11
28	A	1161	1142	0.76
29	A	1147	1129	3.36
30	A	1107	1089	1.72
31	A	1054	1036	75.06
32	A	1032	1015	6.37
33	A	1004	987	21.36
34	A	959	943	7.53
35	A	909	894	1.86
36	A	899	884	2.22
37	A	812	799	4.07
38	A	749	737	6.08
39	A	482	475	6.10
40	A	434	427	1.53
41	A	380	374	2.25
42	A	269	265	4.71
43	A	263	259	57.62
44	A	244	240	44.60
45	A	221	217	1.02
46	A	214	211	6.00
47	A	116	114	3.98
48	A	74	73	3.86

Unscaled Zero Point Vibrational Energy (zpe) 35469.4 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 34884.1 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 PBEPBEultrafine/6-31G*

A	B	C
0.16362	0.07474	0.05593

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.783	1.692	-0.012
H2	-1.827	1.629	-0.357
H3	-0.795	1.932	1.068
H4	-0.290	2.530	-0.536
O5	-2.105	-0.865	-0.240
H6	-2.580	-1.604	0.187
C7	-0.807	-0.802	0.359
H8	-0.875	-0.643	1.460
H9	-0.252	-1.751	0.196
C10	-0.043	0.370	-0.266
H11	-0.020	0.187	-1.360
C12	2.313	-0.730	-0.174
H13	3.352	-0.566	0.162
H14	1.980	-1.691	0.254
H15	2.332	-0.844	-1.272
C16	1.412	0.441	0.244
H17	1.856	1.383	-0.129
H18	1.403	0.531	1.349

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.1012	1.1064	1.1041	2.8878	3.7599	2.5223	2.7619	3.4900	1.5362	2.1595	3.9345	4.7151	4.3758	4.2099	2.5397	2.6595	2.8246
H2	1.1012		1.7852	1.7906	2.5119	3.3639	2.7320	3.0606	3.7693	2.1849	2.5196	4.7684	5.6489	5.0873	4.9241	3.5017	3.6980	3.8138
H3	1.1064	1.7852		1.7845	3.3540	4.0580	2.8249	2.6057	3.8232	2.1873	3.0884	4.2766	4.9259	4.6353	4.7918	2.7884	2.9600	2.6216
H4	1.1041	1.7906	1.7845		3.8610	4.7812	3.4890	3.7936	4.3430	2.1906	2.4979	4.1875	4.8312	4.8569	4.3361	2.8054	2.4670	3.2269
O5	2.8878	2.5119	3.3540	3.8610		0.9772	1.4310	2.1099	2.0996	2.4034	2.5902	4.4207	5.4797	4.1960	4.5549	3.7821	4.5556	4.0958
H6	3.7599	3.3639	4.0580	4.7812	0.9772		1.9539	2.3351	2.3331	3.2465	3.4870	4.9841	6.0224	4.5610	5.1801	4.4855	5.3575	4.6661
C7	2.5223	2.7320	2.8249	3.4890	1.4310	1.9539		1.1145	1.1106	1.5325	2.1339	3.1661	4.1702	2.9263	3.5373	2.5455	3.4791	2.7639
H8	2.7619	3.0606	2.6057	3.7936	2.1099	2.3351	1.1145		1.7921	2.1671	3.0613	3.5834	4.4225	3.2710	4.2175	2.8074	3.7531	2.5647
H9	3.4900	3.7693	3.8232	4.3430	2.0996	2.3331	1.1106	1.7921		2.1806	2.4964	2.7855	3.7935	2.2328	3.1069	2.7514	3.7905	3.0447
C10	1.5362	2.1849	2.1873	2.1906	2.4034	3.2465	1.5325	2.1671	2.1806		1.1092	2.6023	3.5480	2.9341	2.8508	1.5432	2.1567	2.1734
H11	2.1595	2.5196	3.0884	2.4979	2.5902	3.4870	2.1339	3.0613	2.4964	1.1092		2.7734	3.7753	3.1826	2.5692	2.1642	2.5421	3.0785
C12	3.9345	4.7684	4.2766	4.1875	4.4207	4.9841	3.1661	3.5834	2.7855	2.6023	2.7734		1.1036	1.1036	1.1048	1.5350	2.1623	2.1762
H13	4.7151	5.6489	4.9259	4.8312	5.4797	6.0224	4.1702	4.4225	3.7935	3.5480	3.7753	1.1036		1.7766	1.7818	2.1876	2.4747	2.5324
H14	4.3758	5.0873	4.6353	4.8569	4.1960	4.5610	2.9263	3.2710	2.2328	2.9341	3.1826	1.1036	1.7766		1.7806	2.2055	3.1001	2.5430
H15	4.2099	4.9241	4.7918	4.3361	4.5549	5.1801	3.5373	4.2175	3.1069	2.8508	2.5692	1.1048	1.7818	1.7806		2.1896	2.5485	3.1022
C16	2.5397	3.5017	2.7884	2.8054	3.7821	4.4855	2.5455	2.8074	2.7514	1.5432	2.1642	1.5350	2.1876	2.2055	2.1896		1.1066	1.1088
H17	2.6595	3.6980	2.9600	2.4670	4.5556	5.3575	3.4791	3.7531	3.7905	2.1567	2.5421	2.1623	2.4747	3.1001	2.5485	1.1066		1.7649
H18	2.8246	3.8138	2.6216	3.2269	4.0958	4.6661	2.7639	2.5647	3.0447	2.1734	3.0785	2.1762	2.5324	2.5430	3.1022	1.1088	1.7649

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	110.561	C1	C10	H11	108.354
C1	C10	C16	111.122	H2	C1	H3	107.934
H2	C1	H4	108.575	H2	C1	C10	110.794
H3	C1	H4	107.667	H3	C1	C10	110.675
H4	C1	C10	111.076	O5	C7	H8	111.369
O5	C7	H9	110.770	O5	C7	C10	108.343
H6	O5	C7	106.946	C7	C10	H11	106.661
C7	C10	C16	111.709	H8	C7	H9	107.301
H8	C7	C10	108.887	H9	C7	C10	110.157
C10	C16	C12	115.426	C10	C16	H17	107.816
C10	C16	H18	108.972	H11	C10	C16	108.247
C12	C16	H17	108.796	C12	C16	H18	109.750
H13	C12	H14	107.203	H13	C12	H15	107.573
H13	C12	C16	110.947	H14	C12	H15	107.468
H14	C12	C16	112.383	H15	C12	C16	111.038
H17	C16	H18	105.615

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.487
2	H	0.180
3	H	0.145
4	H	0.150
5	O	-0.587
6	H	0.386
7	C	-0.076
8	H	0.121
9	H	0.130
10	C	-0.102
11	H	0.146
12	C	-0.490
13	H	0.157
14	H	0.158
15	H	0.159
16	C	-0.282
17	H	0.149
18	H	0.141

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

	x	y	z	Total
	0.340	-0.980	0.953	1.408
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.396	3.179	-2.428
y	3.179	-37.180	-1.548
z	-2.428	-1.548	-39.783

Traceless
	x	y	z
x	-0.915	3.179	-2.428
y	3.179	2.410	-1.548
z	-2.428	-1.548	-1.495

Polar
3z²-r²	-2.990
x²-y²	-2.216
xy	3.179
xz	-2.428
yz	-1.548

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

	x	y	z
x	9.794	0.011	-0.032
y	0.011	8.888	-0.135
z	-0.032	-0.135	7.815

<r²> (average value of r²) Å²

<r²>	217.399
(<r²>)^1/2	14.744

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

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

States and conformations

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