CCCBDB calculation results Page

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

Energy calculated at HF/6-31G

	hartrees
Energy at 0K	-271.067825
Energy at 298.15K	-271.081597
Nuclear repulsion energy	258.207013

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4033	3642	26.96
2	A	3298	2978	19.41
3	A	3261	2944	78.51
4	A	3252	2936	67.68
5	A	3243	2928	78.72
6	A	3230	2917	62.60
7	A	3209	2897	13.86
8	A	3191	2881	45.05
9	A	3187	2877	24.03
10	A	3179	2870	36.08
11	A	3171	2863	31.74
12	A	3166	2858	12.50
13	A	1687	1523	2.34
14	A	1668	1506	6.79
15	A	1665	1504	13.83
16	A	1659	1498	5.18
17	A	1656	1495	3.60
18	A	1647	1487	3.22
19	A	1591	1437	4.19
20	A	1581	1427	7.51
21	A	1569	1417	3.62
22	A	1539	1390	1.11
23	A	1504	1358	1.78
24	A	1479	1335	0.68
25	A	1435	1295	5.26
26	A	1394	1258	1.31
27	A	1347	1217	39.74
28	A	1304	1177	0.64
29	A	1284	1159	12.87
30	A	1219	1101	21.82
31	A	1143	1032	36.44
32	A	1120	1012	0.05
33	A	1116	1007	87.19
34	A	1081	976	1.48
35	A	1025	925	1.32
36	A	983	887	0.27
37	A	900	812	4.25
38	A	836	755	6.92
39	A	534	482	8.83
40	A	483	436	2.33
41	A	424	383	1.84
42	A	302	273	9.85
43	A	285	258	103.82
44	A	264	239	88.91
45	A	239	216	2.00
46	A	235	212	0.09
47	A	123	111	6.79
48	A	78	70	5.53

Unscaled Zero Point Vibrational Energy (zpe) 38908.1 cm^-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 35130.1 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 HF/6-31G

A	B	C
0.16554	0.07506	0.05626

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

Geometric Data calculated at HF/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.774	1.688	-0.016
H2	-1.794	1.632	-0.368
H3	-0.793	1.926	1.044
H4	-0.276	2.503	-0.530
O5	-2.100	-0.860	-0.235
H6	-2.650	-1.553	0.112
C7	-0.800	-0.796	0.372
H8	-0.894	-0.636	1.443
H9	-0.280	-1.733	0.212
C10	-0.042	0.364	-0.264
H11	-0.023	0.179	-1.335
C12	2.309	-0.732	-0.178
H13	3.334	-0.557	0.132
H14	1.997	-1.672	0.261
H15	2.306	-0.852	-1.256
C16	1.411	0.436	0.246
H17	1.848	1.359	-0.124
H18	1.407	0.520	1.331

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0806	1.0870	1.0849	2.8810	3.7470	2.5143	2.7466	3.4639	1.5335	2.1398	3.9227	4.6835	4.3643	4.1805	2.5314	2.6449	2.8164
H2	1.0806		1.7566	1.7575	2.5145	3.3331	2.7262	3.0390	3.7353	2.1657	2.4859	4.7392	5.5977	5.0683	4.8753	3.4752	3.6604	3.7904
H3	1.0870	1.7566		1.7546	3.3333	4.0527	2.8041	2.5950	3.7873	2.1717	3.0502	4.2636	4.9015	4.6199	4.7552	2.7771	2.9429	2.6257
H4	1.0849	1.7575	1.7546		3.8376	4.7436	3.4604	3.7590	4.3008	2.1690	2.4725	4.1562	4.7784	4.8197	4.2958	2.7783	2.4466	3.1978
O5	2.8810	2.5145	3.3333	3.8376		0.9502	1.4363	2.0788	2.0676	2.3950	2.5696	4.4117	5.4549	4.2065	4.5230	3.7736	4.5307	4.0813
H6	3.7470	3.3331	4.0527	4.7436	0.9502		2.0153	2.3864	2.3785	3.2584	3.4630	5.0348	6.0660	4.6508	5.1887	4.5238	5.3636	4.7160
C7	2.5143	2.7262	2.8041	3.4604	1.4363	2.0153		1.0869	1.0833	1.5246	2.1136	3.1583	4.1480	2.9334	3.5075	2.5346	3.4504	2.7429
H8	2.7466	3.0390	2.5950	3.7590	2.0788	2.3864	1.0869		1.7590	2.1536	3.0229	3.5911	4.4273	3.2906	4.1918	2.8100	3.7358	2.5775
H9	3.4639	3.7353	3.7873	4.3008	2.0676	2.3785	1.0833	1.7590		2.1630	2.4729	2.8034	3.8014	2.2786	3.1017	2.7508	3.7687	3.0289
C10	1.5335	2.1657	2.1717	2.1690	2.3950	3.2584	1.5246	2.1536	2.1630		1.0870	2.5950	3.5210	2.9287	2.8240	1.5409	2.1405	2.1598
H11	2.1398	2.4859	3.0502	2.4725	2.5696	3.4630	2.1136	3.0229	2.4729	1.0870		2.7584	3.7365	3.1714	2.5486	2.1494	2.5217	3.0440
C12	3.9227	4.7392	4.2636	4.1562	4.4117	5.0348	3.1583	3.5911	2.8034	2.5950	2.7584		1.0845	1.0838	1.0852	1.5333	2.1418	2.1582
H13	4.6835	5.5977	4.9015	4.7784	5.4549	6.0660	4.1480	4.4273	3.8014	3.5210	3.7365	1.0845		1.7459	1.7519	2.1673	2.4379	2.5125
H14	4.3643	5.0683	4.6199	4.8197	4.2065	4.6508	2.9334	3.2906	2.2786	2.9287	3.1714	1.0838	1.7459		1.7525	2.1888	3.0594	2.5100
H15	4.1805	4.8753	4.7552	4.2958	4.5230	5.1887	3.5075	4.1918	3.1017	2.8240	2.5486	1.0852	1.7519	1.7525		2.1718	2.5258	3.0635
C16	2.5314	3.4752	2.7771	2.7783	3.7736	4.5238	2.5346	2.8100	2.7508	1.5409	2.1494	1.5333	2.1673	2.1888	2.1718		1.0860	1.0885
H17	2.6449	3.6604	2.9429	2.4466	4.5307	5.3636	3.4504	3.7358	3.7687	2.1405	2.5217	2.1418	2.4379	3.0594	2.5258	1.0860		1.7366
H18	2.8164	3.7904	2.6257	3.1978	4.0813	4.7160	2.7429	2.5775	3.0289	2.1598	3.0440	2.1582	2.5125	2.5100	3.0635	1.0885	1.7366

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	110.612	C1	C10	H11	108.284
C1	C10	C16	110.851	H2	C1	H3	108.271
H2	C1	H4	108.510	H2	C1	C10	110.696
H3	C1	H4	107.779	H3	C1	C10	110.789
H4	C1	C10	110.697	O5	C7	H8	110.185
O5	C7	H9	109.496	O5	C7	C10	107.939
H6	O5	C7	113.667	C7	C10	H11	106.869
C7	C10	C16	111.544	H8	C7	H9	108.295
H8	C7	C10	109.979	H9	C7	C10	110.948
C10	C16	C12	115.152	C10	C16	H17	107.888
C10	C16	H18	109.240	H11	C10	C16	108.521
C12	C16	H17	108.503	C12	C16	H18	109.648
H13	C12	H14	107.254	H13	C12	H15	107.696
H13	C12	C16	110.602	H14	C12	H15	107.797
H14	C12	C16	112.371	H15	C12	C16	110.922
H17	C16	H18	106.002

Electronic energy levels

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

Number	Element	Mulliken	CHELPG
1	C	-0.445	-0.217
2	H	0.194	0.076
3	H	0.136	0.034
4	H	0.145	0.032
5	O	-0.765	-0.878
6	H	0.401	0.492
7	C	0.048	0.436
8	H	0.138	-0.046
9	H	0.150	-0.041
10	C	-0.177	0.201
11	H	0.173	-0.010
12	C	-0.456	-0.148
13	H	0.155	0.051
14	H	0.146	0.023
15	H	0.154	0.033
16	C	-0.303	-0.074
17	H	0.160	0.035
18	H	0.146	0.001

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

	x	y	z	Total
	0.697	-1.215	1.346	1.943
CHELPG	0.695	-1.220	1.347	1.946
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.911	3.468	-3.199
y	3.468	-37.478	-1.816
z	-3.199	-1.816	-40.623

Traceless
	x	y	z
x	-1.860	3.468	-3.199
y	3.468	3.289	-1.816
z	-3.199	-1.816	-1.429

Polar
3z²-r²	-2.857
x²-y²	-3.433
xy	3.468
xz	-3.199
yz	-1.816

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

	x	y	z
x	8.771	0.078	-0.003
y	0.078	7.993	-0.110
z	-0.003	-0.110	7.255

<r²> (average value of r²) Å²

<r²>	216.617
(<r²>)^1/2	14.718

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

using model chemistry: HF/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: HF/6-31G

States and conformations

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