CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-272.266052
Energy at 298.15K	-272.279535
HF Energy	-271.213316
Nuclear repulsion energy	257.371565

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 MP2/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3887	3671	32.20
2	A'	3192	3015	39.88
3	A'	3189	3012	33.56
4	A'	3103	2931	25.80
5	A'	3097	2926	14.22
6	A'	3090	2918	9.18
7	A'	3060	2891	32.80
8	A'	1560	1474	1.42
9	A'	1541	1456	5.53
10	A'	1537	1452	10.30
11	A'	1513	1429	2.18
12	A'	1480	1398	3.40
13	A'	1439	1360	4.15
14	A'	1386	1309	1.62
15	A'	1354	1279	26.98
16	A'	1266	1196	23.81
17	A'	1227	1159	4.18
18	A'	1144	1080	0.52
19	A'	1097	1036	87.84
20	A'	1024	967	5.89
21	A'	981	927	9.00
22	A'	823	777	4.46
23	A'	560	529	1.02
24	A'	405	382	5.90
25	A'	326	308	4.94
26	A'	269	254	0.00
27	A'	217	205	2.27
28	A"	3189	3012	8.93
29	A"	3187	3010	3.37
30	A"	3159	2984	28.12
31	A"	3107	2935	46.70
32	A"	3094	2922	6.77
33	A"	1528	1443	0.95
34	A"	1514	1430	0.59
35	A"	1421	1342	8.13
36	A"	1385	1308	0.69
37	A"	1337	1263	0.11
38	A"	1265	1195	0.07
39	A"	1201	1134	3.96
40	A"	1028	970	0.52
41	A"	979	925	0.00
42	A"	936	884	0.97
43	A"	802	758	0.04
44	A"	369	349	0.03
45	A"	290	274	102.66
46	A"	255	240	3.40
47	A"	110	104	0.00
48	A"	61	58	9.02

Unscaled Zero Point Vibrational Energy (zpe) 36992.7 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 34939.6 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 MP2/6-31G(2df,p)

A	B	C
0.20150	0.06296	0.05649

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

Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.217	-0.337	2.163
H2	1.217	-0.337	-2.163
H3	0.484	-1.679	-1.279
H4	0.484	-1.679	1.279
H5	2.233	-1.493	-1.295
H6	2.233	-1.493	1.295
H7	0.034	1.504	0.878
H8	0.034	1.504	-0.878
H9	-1.450	-0.487	-0.885
H10	-1.450	-0.487	0.885
C11	1.290	-0.943	-1.257
C12	1.290	-0.943	1.257
C13	0.000	0.851	0.000
C14	-1.349	0.153	0.000
H15	-3.192	0.750	0.000
O16	-2.332	1.177	0.000
H17	2.101	0.576	0.000
C18	1.221	-0.076	0.000

Atom - Atom Distances (Å)

	H1	H2	H3	H4	H5	H6	H7	H8	H9	H10	C11	C12	C13	C14	H15	O16	H17	C18
H1		4.3262	3.7664	1.7666	3.7855	1.7666	2.5379	3.7466	4.0535	2.9614	3.4744	1.0923	2.7521	3.3918	5.0300	4.4240	2.5090	2.1789
H2	4.3262		1.7666	3.7664	1.7666	3.7855	3.7466	2.5379	2.9614	4.0535	1.0923	3.4744	2.7521	3.3918	5.0300	4.4240	2.5090	2.1789
H3	3.7664	1.7666		2.5577	1.7593	3.1180	3.8711	3.2395	2.3058	3.1379	1.0921	2.7612	2.8765	2.8897	4.5876	4.2100	3.0560	2.1794
H4	1.7666	3.7664	2.5577		3.1180	1.7593	3.2395	3.8711	3.1379	2.3058	2.7612	1.0921	2.8765	2.8897	4.5876	4.2100	3.0560	2.1794
H5	3.7855	1.7666	1.7593	3.1180		2.5910	4.3060	3.7406	3.8402	4.3972	1.0921	2.7763	3.4875	4.1495	6.0116	5.4454	2.4451	2.1709
H6	1.7666	3.7855	3.1180	1.7593	2.5910		3.7406	4.3060	4.3972	3.8402	2.7763	1.0921	3.4875	4.1495	6.0116	5.4454	2.4451	2.1709
H7	2.5379	3.7466	3.8711	3.2395	4.3060	3.7406		1.7560	3.0453	2.4828	3.4821	2.7767	1.0943	2.1233	3.4272	2.5451	2.4299	2.1618
H8	3.7466	2.5379	3.2395	3.8711	3.7406	4.3060	1.7560		2.4828	3.0453	2.7767	3.4821	1.0943	2.1233	3.4272	2.5451	2.4299	2.1618
H9	4.0535	2.9614	2.3058	3.1379	3.8402	4.3972	3.0453	2.4828		1.7708	2.8030	3.5085	2.1628	1.0969	2.3122	2.0809	3.8113	2.8435
H10	2.9614	4.0535	3.1379	2.3058	4.3972	3.8402	2.4828	3.0453	1.7708		3.5085	2.8030	2.1628	1.0969	2.3122	2.0809	3.8113	2.8435
C11	3.4744	1.0923	1.0921	2.7612	1.0921	2.7763	3.4821	2.7767	2.8030	3.5085		2.5145	2.5430	3.1221	4.9535	4.3818	2.1324	1.5291
C12	1.0923	3.4744	2.7612	1.0921	2.7763	1.0921	2.7767	3.4821	3.5085	2.8030	2.5145		2.5430	3.1221	4.9535	4.3818	2.1324	1.5291
C13	2.7521	2.7521	2.8765	2.8765	3.4875	3.4875	1.0943	1.0943	2.1628	2.1628	2.5430	2.5430		1.5191	3.1935	2.3550	2.1192	1.5328
C14	3.3918	3.3918	2.8897	2.8897	4.1495	4.1495	2.1233	2.1233	1.0969	1.0969	3.1221	3.1221	1.5191		1.9373	1.4200	3.4760	2.5796
H15	5.0300	5.0300	4.5876	4.5876	6.0116	6.0116	3.4272	3.4272	2.3122	2.3122	4.9535	4.9535	3.1935	1.9373		0.9599	5.2960	4.4890
O16	4.4240	4.4240	4.2100	4.2100	5.4454	5.4454	2.5451	2.5451	2.0809	2.0809	4.3818	4.3818	2.3550	1.4200	0.9599		4.4742	3.7673
H17	2.5090	2.5090	3.0560	3.0560	2.4451	2.4451	2.4299	2.4299	3.8113	3.8113	2.1324	2.1324	2.1192	3.4760	5.2960	4.4742		1.0958
C18	2.1789	2.1789	2.1794	2.1794	2.1709	2.1709	2.1618	2.1618	2.8435	2.8435	1.5291	1.5291	1.5328	2.5796	4.4890	3.7673	1.0958

picture of 1-Butanol, 3-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C12	H4	107.941	H1	C12	H6	107.945
H1	C12	C18	111.349	H2	C11	H3	107.941
H2	C11	H5	107.945	H2	C11	C18	111.349
H3	C11	H5	107.307	H3	C11	C18	111.400
H4	C12	H6	107.307	H4	C12	C18	111.400
H5	C11	C18	110.727	H6	C12	C18	110.727
H7	C13	H8	106.712	H7	C13	C14	107.562
H7	C13	C18	109.621	H8	C13	C14	107.562
H8	C13	C18	109.621	H9	C14	H10	107.651
H9	C14	C13	110.493	H9	C14	O16	110.891
H10	C14	C13	110.493	H10	C14	O16	110.891
C11	C18	C12	110.613	C11	C18	C13	112.306
C11	C18	H17	107.510	C12	C18	C13	112.306
C12	C18	H17	107.510	C13	C14	O16	106.453
C13	C18	H17	106.266	C14	C13	C18	115.394
C14	O16	H15	107.403

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂O (1-Butanol, 3-methyl-)

using model chemistry: MP2/6-31G(2df,p)

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, 3-methyl-)

using model chemistry: MP2/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₁₂O (1-Butanol, 3-methyl-)