CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31G*

	hartrees
Energy at 0K	-272.666710
Energy at 298.15K	-272.680101
Nuclear repulsion energy	258.782832

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 HSEh1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3823	3635	20.46
2	A	3173	3018	15.69
3	A	3150	2995	44.19
4	A	3144	2990	37.92
5	A	3133	2979	35.65
6	A	3090	2939	20.68
7	A	3070	2919	42.30
8	A	3063	2913	58.14
9	A	3055	2905	32.21
10	A	3044	2895	8.80
11	A	3037	2888	35.57
12	A	2989	2842	53.29
13	A	1548	1473	2.48
14	A	1539	1463	6.18
15	A	1534	1459	9.38
16	A	1529	1454	5.94
17	A	1521	1447	7.38
18	A	1511	1437	1.43
19	A	1481	1408	3.55
20	A	1441	1371	3.60
21	A	1430	1360	7.83
22	A	1411	1342	0.88
23	A	1383	1316	4.29
24	A	1345	1279	2.25
25	A	1320	1255	14.42
26	A	1287	1224	6.89
27	A	1267	1205	29.12
28	A	1205	1146	1.45
29	A	1190	1132	5.38
30	A	1148	1092	0.31
31	A	1114	1059	88.98
32	A	1070	1017	2.91
33	A	1039	989	14.64
34	A	989	940	6.99
35	A	939	893	2.02
36	A	935	889	1.94
37	A	840	798	4.03
38	A	773	735	5.62
39	A	501	476	6.61
40	A	447	425	1.56
41	A	392	373	2.42
42	A	282	268	5.10
43	A	274	260	80.68
44	A	252	240	31.72
45	A	239	228	3.97
46	A	225	214	4.22
47	A	120	114	3.97
48	A	75	71	4.28

Unscaled Zero Point Vibrational Energy (zpe) 36681.3 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 34883.9 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 HSEh1PBE/6-31G*

A	B	C
0.16630	0.07599	0.05677

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

Geometric Data calculated at HSEh1PBE/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.801	1.649	0.018
H2	-1.824	1.596	-0.360
H3	-0.839	1.807	1.101
H4	-0.299	2.508	-0.439
O5	-2.120	-0.824	-0.206
H6	-2.582	-1.572	0.201
C7	-0.795	-0.822	0.311
H8	-0.808	-0.704	1.404
H9	-0.302	-1.768	0.067
C10	-0.039	0.356	-0.296
H11	-0.022	0.224	-1.384
C12	2.334	-0.720	-0.135
H13	3.352	-0.534	0.219
H14	1.989	-1.645	0.325
H15	2.373	-0.865	-1.218
C16	1.415	0.466	0.212
H17	1.849	1.366	-0.232
H18	1.399	0.607	1.299

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0919	1.0947	1.0944	2.8117	3.6856	2.4885	2.7308	3.4538	1.5333	2.1455	3.9319	4.6958	4.3274	4.2331	2.5192	2.6764	2.7504
H2	1.0919		1.7743	1.7778	2.4432	3.3060	2.7124	3.0719	3.7173	2.1741	2.4853	4.7644	5.6267	5.0508	4.9400	3.4775	3.6820	3.7572
H3	1.0947	1.7743		1.7754	3.2049	3.9077	2.7460	2.5298	3.7606	2.1676	3.0575	4.2403	4.8808	4.5295	4.7783	2.7692	3.0325	2.5473
H4	1.0944	1.7778	1.7754		3.8037	4.7188	3.4490	3.7376	4.3057	2.1721	2.4869	4.1764	4.7975	4.8025	4.3727	2.7444	2.4414	3.0847
O5	2.8117	2.4432	3.2049	3.8037		0.9692	1.4217	2.0804	2.0666	2.3934	2.6242	4.4553	5.4957	4.2233	4.6054	3.7854	4.5328	4.0859
H6	3.6856	3.3060	3.9077	4.7188	0.9692		1.9412	2.3132	2.2929	3.2298	3.5062	5.0007	6.0243	4.5734	5.2027	4.4864	5.3344	4.6698
C7	2.4885	2.7124	2.7460	3.4490	1.4217	1.9412		1.0997	1.0945	1.5257	2.1366	3.1622	4.1580	2.9031	3.5179	2.5596	3.4748	2.7990
H8	2.7308	3.0719	2.5298	3.7376	2.0804	2.3132	1.0997		1.7824	2.1460	3.0418	3.4981	4.3282	3.1416	4.1251	2.7796	3.7443	2.5691
H9	3.4538	3.7173	3.7606	4.3057	2.0666	2.2929	1.0945	1.7824		2.1708	2.4804	2.8435	3.8594	2.3085	3.1017	2.8208	3.8129	3.1707
C10	1.5333	2.1741	2.1676	2.1721	2.3934	3.2298	1.5257	2.1460	2.1708		1.0957	2.6105	3.5437	2.9160	2.8562	1.5443	2.1424	2.1627
H11	2.1455	2.4853	3.0575	2.4869	2.6242	3.5062	2.1366	3.0418	2.4804	1.0957		2.8288	3.8117	3.2341	2.6362	2.1613	2.4762	3.0601
C12	3.9319	4.7644	4.2403	4.1764	4.4553	5.0007	3.1622	3.4981	2.8435	2.6105	2.8288		1.0937	1.0892	1.0934	1.5397	2.1438	2.1656
H13	4.6958	5.6267	4.8808	4.7975	5.4957	6.0243	4.1580	4.3282	3.8594	3.5437	3.8117	1.0937		1.7615	1.7700	2.1799	2.4644	2.5062
H14	4.3274	5.0508	4.5295	4.8025	4.2233	4.5734	2.9031	3.1416	2.3085	2.9160	3.2341	1.0892	1.7615		1.7713	2.1901	3.0654	2.5235
H15	4.2331	4.9400	4.7783	4.3727	4.6054	5.2027	3.5179	4.1251	3.1017	2.8562	2.6362	1.0934	1.7700	1.7713		2.1757	2.4945	3.0738
C16	2.5192	3.4775	2.7692	2.7444	3.7854	4.4864	2.5596	2.7796	2.8208	1.5443	2.1613	1.5397	2.1799	2.1901	2.1757		1.0942	1.0956
H17	2.6764	3.6820	3.0325	2.4414	4.5328	5.3344	3.4748	3.7443	3.8129	2.1424	2.4762	2.1438	2.4644	3.0654	2.4945	1.0942		1.7669
H18	2.7504	3.7572	2.5473	3.0847	4.0859	4.6698	2.7990	2.5691	3.1707	2.1627	3.0601	2.1656	2.5062	2.5235	3.0738	1.0956	1.7669

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	108.873	C1	C10	H11	108.233
C1	C10	C16	109.876	H2	C1	H3	108.478
H2	C1	H4	108.810	H2	C1	C10	110.693
H3	C1	H4	108.391	H3	C1	C10	110.017
H4	C1	C10	110.392	O5	C7	H8	110.542
O5	C7	H9	109.750	O5	C7	C10	108.536
H6	O5	C7	107.045	C7	C10	H11	108.060
C7	C10	C16	112.963	H8	C7	H9	108.638
H8	C7	C10	108.558	H9	C7	C10	110.810
C10	C16	C12	115.659	C10	C16	H17	107.350
C10	C16	H18	108.821	H11	C10	C16	108.715
C12	C16	H17	107.765	C12	C16	H18	109.365
H13	C12	H14	107.594	H13	C12	H15	108.044
H13	C12	C16	110.605	H14	C12	H15	108.494
H14	C12	C16	111.693	H15	C12	C16	110.287
H17	C16	H18	107.582

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.515
2	H	0.196
3	H	0.155
4	H	0.162
5	O	-0.634
6	H	0.407
7	C	-0.069
8	H	0.134
9	H	0.144
10	C	-0.139
11	H	0.164
12	C	-0.521
13	H	0.171
14	H	0.167
15	H	0.170
16	C	-0.312
17	H	0.164
18	H	0.155

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

	x	y	z	Total
	0.392	-1.037	0.978	1.478
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.447	3.263	-2.462
y	3.263	-36.944	-1.575
z	-2.462	-1.575	-39.623

Traceless
	x	y	z
x	-1.163	3.263	-2.462
y	3.263	2.591	-1.575
z	-2.462	-1.575	-1.428

Polar
3z²-r²	-2.856
x²-y²	-2.503
xy	3.263
xz	-2.462
yz	-1.575

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

	x	y	z
x	9.343	0.005	-0.029
y	0.005	8.564	-0.117
z	-0.029	-0.117	7.608

<r²> (average value of r²) Å²

<r²>	214.331
(<r²>)^1/2	14.640

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

using model chemistry: HSEh1PBE/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: HSEh1PBE/6-31G*

States and conformations

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