CCCBDB calculation results Page

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

Energy calculated at HF/SDD

	hartrees
Energy at 0K	-271.111335
Energy at 298.15K	-271.125014
Nuclear repulsion energy	257.478753

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4065	3660	27.55
2	A	3311	2981	33.44
3	A	3280	2953	108.44
4	A	3270	2945	129.89
5	A	3265	2940	100.35
6	A	3254	2930	46.96
7	A	3233	2911	11.94
8	A	3215	2895	30.36
9	A	3201	2882	60.13
10	A	3193	2875	15.67
11	A	3187	2870	103.85
12	A	3182	2865	5.11
13	A	1670	1504	2.56
14	A	1659	1493	9.37
15	A	1656	1491	16.00
16	A	1649	1485	7.22
17	A	1647	1483	3.85
18	A	1638	1475	5.43
19	A	1586	1428	3.62
20	A	1567	1411	8.71
21	A	1560	1405	6.00
22	A	1533	1380	0.64
23	A	1501	1351	1.50
24	A	1466	1320	0.67
25	A	1424	1282	5.33
26	A	1385	1247	1.72
27	A	1337	1204	35.31
28	A	1301	1172	1.41
29	A	1280	1152	12.14
30	A	1213	1092	28.30
31	A	1147	1032	52.61
32	A	1124	1012	4.84
33	A	1111	1001	77.50
34	A	1073	966	1.55
35	A	1021	919	1.16
36	A	983	885	0.10
37	A	894	805	4.91
38	A	832	749	7.07
39	A	526	474	9.23
40	A	477	429	2.16
41	A	418	376	1.66
42	A	296	267	9.56
43	A	276	249	85.41
44	A	256	231	116.94
45	A	236	213	2.19
46	A	230	207	1.64
47	A	119	107	6.41
48	A	75	67	6.28

Unscaled Zero Point Vibrational Energy (zpe) 38911.5 cm^-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 35035.9 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 HF/SDD

A	B	C
0.16431	0.07465	0.05589

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

Geometric Data calculated at HF/SDD

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.773	1.696	-0.015
H2	-1.794	1.644	-0.366
H3	-0.790	1.933	1.046
H4	-0.274	2.511	-0.529
O5	-2.111	-0.862	-0.232
H6	-2.651	-1.577	0.092
C7	-0.801	-0.797	0.373
H8	-0.896	-0.636	1.444
H9	-0.283	-1.734	0.209
C10	-0.041	0.366	-0.267
H11	-0.023	0.185	-1.337
C12	2.314	-0.739	-0.177
H13	3.340	-0.562	0.128
H14	2.001	-1.676	0.271
H15	2.306	-0.865	-1.255
C16	1.415	0.438	0.244
H17	1.855	1.357	-0.131
H18	1.413	0.525	1.329

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0810	1.0874	1.0854	2.8944	3.7740	2.5225	2.7540	3.4719	1.5386	2.1436	3.9350	4.6945	4.3757	4.1924	2.5373	2.6528	2.8208
H2	1.0810		1.7571	1.7581	2.5295	3.3638	2.7366	3.0474	3.7451	2.1719	2.4923	4.7531	5.6102	5.0826	4.8883	3.4824	3.6684	3.7963
H3	1.0874	1.7571		1.7554	3.3449	4.0849	2.8111	2.6021	3.7951	2.1768	3.0537	4.2738	4.9116	4.6273	4.7650	2.7817	2.9518	2.6294
H4	1.0854	1.7581	1.7554		3.8522	4.7689	3.4685	3.7665	4.3086	2.1731	2.4753	4.1689	4.7887	4.8313	4.3102	2.7830	2.4538	3.2001
O5	2.8944	2.5295	3.3449	3.8522		0.9524	1.4437	2.0825	2.0722	2.4069	2.5842	4.4267	5.4711	4.2216	4.5331	3.7879	4.5457	4.0955
H6	3.7740	3.3638	4.0849	4.7689	0.9524		2.0264	2.4065	2.3754	3.2731	3.4717	5.0419	6.0763	4.6562	5.1849	4.5400	5.3813	4.7385
C7	2.5225	2.7366	2.8111	3.4685	1.4437	2.0264		1.0874	1.0836	1.5295	2.1200	3.1639	4.1556	2.9389	3.5081	2.5404	3.4568	2.7498
H8	2.7540	3.0474	2.6021	3.7665	2.0825	2.4065	1.0874		1.7623	2.1595	3.0289	3.5971	4.4364	3.2936	4.1934	2.8168	3.7447	2.5863
H9	3.4719	3.7451	3.7951	4.3086	2.0722	2.3754	1.0836	1.7623		2.1671	2.4782	2.8080	3.8094	2.2860	3.0982	2.7577	3.7742	3.0385
C10	1.5386	2.1719	2.1768	2.1731	2.4069	3.2731	1.5295	2.1595	2.1671		1.0860	2.6029	3.5285	2.9375	2.8283	1.5448	2.1439	2.1645
H11	2.1436	2.4923	3.0537	2.4753	2.5842	3.4717	2.1200	3.0289	2.4782	1.0860		2.7676	3.7434	3.1848	2.5553	2.1523	2.5211	3.0471
C12	3.9350	4.7531	4.2738	4.1689	4.4267	5.0419	3.1639	3.5971	2.8080	2.6029	2.7676		1.0851	1.0844	1.0857	1.5396	2.1461	2.1623
H13	4.6945	5.6102	4.9116	4.7887	5.4711	6.0763	4.1556	4.4364	3.8094	3.5285	3.7434	1.0851		1.7478	1.7535	2.1726	2.4402	2.5178
H14	4.3757	5.0826	4.6273	4.8313	4.2216	4.6562	2.9389	3.2936	2.2860	2.9375	3.1848	1.0844	1.7478		1.7541	2.1939	3.0629	2.5115
H15	4.1924	4.8883	4.7650	4.3102	4.5331	5.1849	3.5081	4.1934	3.0982	2.8283	2.5553	1.0857	1.7535	1.7541		2.1771	2.5310	3.0669
C16	2.5373	3.4824	2.7817	2.7830	3.7879	4.5400	2.5404	2.8168	2.7577	1.5448	2.1523	1.5396	2.1726	2.1939	2.1771		1.0857	1.0882
H17	2.6528	3.6684	2.9518	2.4538	4.5457	5.3813	3.4568	3.7447	3.7742	2.1439	2.5211	2.1461	2.4402	3.0629	2.5310	1.0857		1.7379
H18	2.8208	3.7963	2.6294	3.2001	4.0955	4.7385	2.7498	2.5863	3.0385	2.1645	3.0471	2.1623	2.5178	2.5115	3.0669	1.0882	1.7379

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	110.605	C1	C10	H11	108.284
C1	C10	C16	110.745	H2	C1	H3	108.247
H2	C1	H4	108.487	H2	C1	C10	110.796
H3	C1	H4	107.776	H3	C1	C10	110.804
H4	C1	C10	110.628	O5	C7	H8	109.927
O5	C7	H9	109.331	O5	C7	C10	108.069
H6	O5	C7	113.920	C7	C10	H11	107.080
C7	C10	C16	111.449	H8	C7	H9	108.526
H8	C7	C10	110.073	H9	C7	C10	110.908
C10	C16	C12	115.100	C10	C16	H17	107.895
C10	C16	H18	109.350	H11	C10	C16	108.534
C12	C16	H17	108.415	C12	C16	H18	109.541
H13	C12	H14	107.342	H13	C12	H15	107.761
H13	C12	C16	110.535	H14	C12	H15	107.864
H14	C12	C16	112.291	H15	C12	C16	110.862
H17	C16	H18	106.149

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)

Number	Element	Mulliken
1	C	-0.603
2	H	0.227
3	H	0.152
4	H	0.170
5	O	-0.655
6	H	0.391
7	C	-0.140
8	H	0.146
9	H	0.169
10	C	0.007
11	H	0.175
12	C	-0.586
13	H	0.183
14	H	0.168
15	H	0.174
16	C	-0.299
17	H	0.172
18	H	0.150

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

	x	y	z	Total
	0.776	-1.267	1.348	2.006
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.263	3.701	-3.191
y	3.701	-37.367	-1.793
z	-3.191	-1.793	-40.403

Traceless
	x	y	z
x	-2.378	3.701	-3.191
y	3.701	3.466	-1.793
z	-3.191	-1.793	-1.087

Polar
3z²-r²	-2.175
x²-y²	-3.896
xy	3.701
xz	-3.191
yz	-1.793

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

	x	y	z
x	8.694	0.033	0.014
y	0.033	7.970	-0.111
z	0.014	-0.111	7.074

<r²> (average value of r²) Å²

<r²>	217.777
(<r²>)^1/2	14.757

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

using model chemistry: HF/SDD

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/SDD

States and conformations

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