CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-272.615145
Energy at 298.15K	-272.628336
Nuclear repulsion energy	256.676308

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3681	3659	17.57
2	A	3074	3056	13.86
3	A	3052	3034	36.58
4	A	3046	3028	34.98
5	A	3039	3021	28.17
6	A	2989	2972	20.25
7	A	2969	2952	31.08
8	A	2963	2946	43.95
9	A	2949	2931	50.03
10	A	2939	2922	4.08
11	A	2914	2897	53.94
12	A	2866	2849	58.42
13	A	1440	1432	2.25
14	A	1433	1425	6.64
15	A	1430	1421	3.51
16	A	1422	1414	7.14
17	A	1414	1406	5.38
18	A	1405	1397	2.09
19	A	1393	1385	3.58
20	A	1349	1341	1.91
21	A	1337	1329	6.23
22	A	1328	1320	1.77
23	A	1305	1297	3.36
24	A	1272	1265	3.61
25	A	1250	1242	13.92
26	A	1217	1210	7.67
27	A	1200	1193	13.25
28	A	1146	1139	1.99
29	A	1124	1118	2.36
30	A	1097	1091	2.37
31	A	1052	1045	71.46
32	A	1032	1026	12.16
33	A	988	982	19.57
34	A	941	935	5.25
35	A	897	892	2.21
36	A	892	887	1.57
37	A	808	804	3.96
38	A	744	740	5.08
39	A	481	478	5.94
40	A	435	433	1.36
41	A	376	374	1.70
42	A	272	270	4.85
43	A	261	260	14.23
44	A	246	245	61.23
45	A	227	225	5.92
46	A	216	215	10.43
47	A	117	116	3.21
48	A	80	79	3.40

Unscaled Zero Point Vibrational Energy (zpe) 35051.1 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 34847.8 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/cc-pVDZ

A	B	C
0.16376	0.07467	0.05601

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.782	1.690	-0.017
H2	-1.840	1.606	-0.331
H3	-0.767	1.956	1.063
H4	-0.311	2.524	-0.575
O5	-2.099	-0.867	-0.251
H6	-2.594	-1.578	0.198
C7	-0.812	-0.799	0.368
H8	-0.894	-0.626	1.472
H9	-0.249	-1.753	0.225
C10	-0.043	0.367	-0.260
H11	-0.021	0.175	-1.358
C12	2.315	-0.726	-0.178
H13	3.358	-0.566	0.163
H14	1.981	-1.697	0.241
H15	2.338	-0.833	-1.283
C16	1.411	0.437	0.246
H17	1.853	1.389	-0.122
H18	1.403	0.524	1.357

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.1065	1.1118	1.1090	2.8855	3.7422	2.5183	2.7552	3.4915	1.5344	2.1614	3.9308	4.7182	4.3780	4.2075	2.5393	2.6545	2.8323
H2	1.1065		1.7933	1.7997	2.4880	3.3142	2.7070	3.0213	3.7573	2.1837	2.5314	4.7666	5.6548	5.0823	4.9302	3.5025	3.7051	3.8129
H3	1.1118	1.7933		1.7923	3.3865	4.0705	2.8414	2.6170	3.8369	2.1902	3.0963	4.2696	4.9180	4.6440	4.7878	2.7782	2.9310	2.6167
H4	1.1090	1.7997	1.7923		3.8474	4.7575	3.4905	3.8018	4.3512	2.1962	2.4932	4.1971	4.8535	4.8718	4.3349	2.8277	2.4857	3.2667
O5	2.8855	2.4880	3.3865	3.8474		0.9756	1.4293	2.1165	2.1050	2.3984	2.5743	4.4165	5.4806	4.1918	4.5552	3.7773	4.5524	4.0973
H6	3.7422	3.3142	4.0705	4.7575	0.9756		1.9518	2.3278	2.3516	3.2407	3.4803	4.9964	6.0373	4.5764	5.2031	4.4836	5.3553	4.6626
C7	2.5183	2.7070	2.8414	3.4905	1.4293	1.9518		1.1208	1.1167	1.5319	2.1338	3.1753	4.1817	2.9364	3.5568	2.5469	3.4830	2.7638
H8	2.7552	3.0213	2.6170	3.8018	2.1165	2.3278	1.1208		1.8005	2.1706	3.0680	3.6097	4.4494	3.3055	4.2520	2.8191	3.7612	2.5718
H9	3.4915	3.7573	3.8369	4.3512	2.1050	2.3516	1.1167	1.8005		2.1843	2.5043	2.7911	3.7976	2.2305	3.1322	2.7480	3.7957	3.0327
C10	1.5344	2.1837	2.1902	2.1962	2.3984	3.2407	1.5319	2.1706	2.1843		1.1151	2.5999	3.5516	2.9334	2.8557	1.5408	2.1578	2.1748
H11	2.1614	2.5314	3.0963	2.4932	2.5743	3.4803	2.1338	3.0680	2.5043	1.1151		2.7678	3.7789	3.1729	2.5667	2.1664	2.5524	3.0859
C12	3.9308	4.7666	4.2696	4.1971	4.4165	4.9964	3.1753	3.6097	2.7911	2.5999	2.7678		1.1088	1.1091	1.1104	1.5327	2.1652	2.1795
H13	4.7182	5.6548	4.9180	4.8535	5.4806	6.0373	4.1817	4.4494	3.7976	3.5516	3.7789	1.1088		1.7836	1.7894	2.1917	2.4834	2.5370
H14	4.3780	5.0823	4.6440	4.8718	4.1918	4.5764	2.9364	3.3055	2.2305	2.9334	3.1729	1.1091	1.7836		1.7877	2.2087	3.1095	2.5519
H15	4.2075	4.9302	4.7878	4.3349	4.5552	5.2031	3.5568	4.2520	3.1322	2.8557	2.5667	1.1104	1.7894	1.7877		2.1934	2.5537	3.1124
C16	2.5393	3.5025	2.7782	2.8277	3.7773	4.4836	2.5469	2.8191	2.7480	1.5408	2.1664	1.5327	2.1917	2.2087	2.1934		1.1119	1.1145
H17	2.6545	3.7051	2.9310	2.4857	4.5524	5.3553	3.4830	3.7612	3.7957	2.1578	2.5524	2.1652	2.4834	3.1095	2.5537	1.1119		1.7711
H18	2.8323	3.8129	2.6167	3.2667	4.0973	4.6626	2.7638	2.5718	3.0327	2.1748	3.0859	2.1795	2.5370	2.5519	3.1124	1.1145	1.7711

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	110.427	C1	C10	H11	108.294
C1	C10	C16	111.326	H2	C1	H3	107.879
H2	C1	H4	108.648	H2	C1	C10	110.510
H3	C1	H4	107.621	H3	C1	C10	110.708
H4	C1	C10	111.353	O5	C7	H8	111.626
O5	C7	H9	110.951	O5	C7	C10	108.126
H6	O5	C7	106.984	C7	C10	H11	106.367
C7	C10	C16	111.965	H8	C7	H9	107.164
H8	C7	C10	108.831	H9	C7	C10	110.128
C10	C16	C12	115.535	C10	C16	H17	107.774
C10	C16	H18	108.917	H11	C10	C16	108.244
C12	C16	H17	108.876	C12	C16	H18	109.834
H13	C12	H14	107.060	H13	C12	H15	107.469
H13	C12	C16	111.128	H14	C12	H15	107.302
H14	C12	C16	112.463	H15	C12	C16	111.162
H17	C16	H18	105.407

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.006
2	H	0.034
3	H	0.019
4	H	0.022
5	O	-0.237
6	H	0.137
7	C	0.125
8	H	0.003
9	H	0.009
10	C	-0.146
11	H	0.006
12	C	-0.049
13	H	0.027
14	H	0.032
15	H	0.032
16	C	-0.038
17	H	0.016
18	H	0.013

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

	x	y	z	Total
	0.214	-0.938	0.916	1.329
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.432	3.086	-2.368
y	3.086	-37.935	-1.503
z	-2.368	-1.503	-40.204

Traceless
	x	y	z
x	-0.363	3.086	-2.368
y	3.086	1.883	-1.503
z	-2.368	-1.503	-1.520

Polar
3z²-r²	-3.040
x²-y²	-1.498
xy	3.086
xz	-2.368
yz	-1.503

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

	x	y	z
x	10.447	-0.108	-0.062
y	-0.108	9.573	-0.130
z	-0.062	-0.130	8.359

<r²> (average value of r²) Å²

<r²>	217.668
(<r²>)^1/2	14.754

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

using model chemistry: PBEPBE/cc-pVDZ

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/cc-pVDZ

States and conformations

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