CCCBDB calculation results Page

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

Energy calculated at MP2/TZVP

	hartrees
Energy at 0K	-272.243431
Energy at 298.15K	-272.256725
HF Energy	-271.275089
Nuclear repulsion energy	257.320658

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3866	3665	29.85
2	A'	3162	2997	44.75
3	A'	3161	2997	66.76
4	A'	3087	2926	37.15
5	A'	3075	2915	6.74
6	A'	3074	2914	31.54
7	A'	3058	2899	25.00
8	A'	1557	1476	2.04
9	A'	1534	1454	6.60
10	A'	1530	1450	12.97
11	A'	1508	1430	1.79
12	A'	1483	1406	3.18
13	A'	1446	1370	4.88
14	A'	1392	1320	1.35
15	A'	1361	1290	17.20
16	A'	1265	1200	25.76
17	A'	1232	1168	3.31
18	A'	1142	1083	4.06
19	A'	1079	1022	89.16
20	A'	1020	966	10.74
21	A'	983	932	8.67
22	A'	821	779	4.83
23	A'	563	534	1.82
24	A'	409	388	6.40
25	A'	331	314	5.24
26	A'	262	249	0.02
27	A'	217	206	2.54
28	A"	3160	2996	18.97
29	A"	3157	2993	0.41
30	A"	3142	2979	44.18
31	A"	3105	2943	30.14
32	A"	3070	2910	23.85
33	A"	1519	1440	1.26
34	A"	1505	1427	0.83
35	A"	1425	1350	8.46
36	A"	1388	1315	0.44
37	A"	1340	1270	0.14
38	A"	1272	1206	0.04
39	A"	1200	1138	4.01
40	A"	1029	975	0.25
41	A"	986	935	0.00
42	A"	945	896	0.30
43	A"	811	769	0.01
44	A"	374	354	0.38
45	A"	242	230	25.67
46	A"	223	211	85.06
47	A"	98	93	0.87
48	A"	13	12	15.85

Unscaled Zero Point Vibrational Energy (zpe) 36811.9 cm^-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 34894.0 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/TZVP

A	B	C
0.20185	0.06284	0.05639

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

Geometric Data calculated at MP2/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.277	-0.454	2.154
H2	1.277	-0.454	-2.154
H3	0.333	-1.666	-1.296
H4	0.333	-1.666	1.296
H5	2.092	-1.728	-1.227
H6	2.092	-1.728	1.227
H7	0.161	1.479	0.895
H8	0.161	1.479	-0.895
H9	-1.495	-0.336	-0.884
H10	-1.495	-0.336	0.884
C11	1.228	-1.048	-1.254
C12	1.228	-1.048	1.254
C13	0.066	0.854	0.000
C14	-1.345	0.273	0.000
H15	-3.153	0.965	0.000
O16	-2.270	1.360	0.000
H17	2.154	0.403	0.000
C18	1.228	-0.172	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		4.3072	3.7762	1.7592	3.7035	1.7739	2.5624	3.7783	4.1140	3.0512	3.4594	1.0790	2.7955	3.4700	5.1264	4.5295	2.4783	2.1726
H2	4.3072		1.7592	3.7762	1.7739	3.7035	3.7783	2.5624	3.0512	4.1140	1.0790	3.4594	2.7955	3.4700	5.1264	4.5295	2.4783	2.1726
H3	3.7762	1.7592		2.5922	1.7619	3.0765	3.8364	3.1746	2.2972	3.1401	1.0880	2.7723	2.8457	2.8727	4.5553	4.1969	3.0457	2.1707
H4	1.7592	3.7762	2.5922		3.0765	1.7619	3.1746	3.8364	3.1401	2.2972	2.7723	1.0880	2.8457	2.8727	4.5553	4.1969	3.0457	2.1707
H5	3.7035	1.7739	1.7619	3.0765		2.4538	4.3032	3.7583	3.8630	4.3887	1.1007	2.7141	3.5038	4.1622	6.0227	5.4845	2.4598	2.1624
H6	1.7739	3.7035	3.0765	1.7619	2.4538		3.7583	4.3032	4.3887	3.8630	2.7141	1.1007	3.5038	4.1622	6.0227	5.4845	2.4598	2.1624
H7	2.5624	3.7783	3.8364	3.1746	4.3032	3.7583		1.7900	3.0335	2.4571	3.4843	2.7660	1.0958	2.1266	3.4716	2.5939	2.4356	2.1593
H8	3.7783	2.5624	3.1746	3.8364	3.7583	4.3032	1.7900		2.4571	3.0335	2.7660	3.4843	1.0958	2.1266	3.4716	2.5939	2.4356	2.1593
H9	4.1140	3.0512	2.2972	3.1401	3.8630	4.3887	3.0335	2.4571		1.7681	2.8380	3.5340	2.1528	1.0842	2.2857	2.0645	3.8269	2.8670
H10	3.0512	4.1140	3.1401	2.2972	4.3887	3.8630	2.4571	3.0335	1.7681		3.5340	2.8380	2.1528	1.0842	2.2857	2.0645	3.8269	2.8670
C11	3.4594	1.0790	1.0880	2.7723	1.1007	2.7141	3.4843	2.7660	2.8380	3.5340		2.5082	2.5569	3.1518	4.9814	4.4282	2.1299	1.5298
C12	1.0790	3.4594	2.7723	1.0880	2.7141	1.1007	2.7660	3.4843	3.5340	2.8380	2.5082		2.5569	3.1518	4.9814	4.4282	2.1299	1.5298
C13	2.7955	2.7955	2.8457	2.8457	3.5038	3.5038	1.0958	1.0958	2.1528	2.1528	2.5569	2.5569		1.5257	3.2215	2.3910	2.1363	1.5493
C14	3.4700	3.4700	2.8727	2.8727	4.1622	4.1622	2.1266	2.1266	1.0842	1.0842	3.1518	3.1518	1.5257		1.9363	1.4281	3.5015	2.6103
H15	5.1264	5.1264	4.5553	4.5553	6.0227	6.0227	3.4716	3.4716	2.2857	2.2857	4.9814	4.9814	3.2215	1.9363		0.9676	5.3375	4.5258
O16	4.5295	4.5295	4.1969	4.1969	5.4845	5.4845	2.5939	2.5939	2.0645	2.0645	4.4282	4.4282	2.3910	1.4281	0.9676		4.5274	3.8188
H17	2.4783	2.4783	3.0457	3.0457	2.4598	2.4598	2.4356	2.4356	3.8269	3.8269	2.1299	2.1299	2.1363	3.5015	5.3375	4.5274		1.0906
C18	2.1726	2.1726	2.1707	2.1707	2.1624	2.1624	2.1593	2.1593	2.8670	2.8670	1.5298	1.5298	1.5493	2.6103	4.5258	3.8188	1.0906

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	108.553	H1	C12	H6	108.943
H1	C12	C18	111.606	H2	C11	H3	108.553
H2	C11	H5	108.943	H2	C11	C18	111.606
H3	C11	H5	107.222	H3	C11	C18	110.902
H4	C12	H6	107.222	H4	C12	C18	110.902
H5	C11	C18	109.495	H6	C12	C18	109.495
H7	C13	H8	109.518	H7	C13	C14	107.291
H7	C13	C18	108.219	H8	C13	C14	107.291
H8	C13	C18	108.219	H9	C14	H10	109.249
H9	C14	C13	109.998	H9	C14	O16	109.767
H10	C14	C13	109.998	H10	C14	O16	109.767
C11	C18	C12	110.123	C11	C18	C13	112.276
C11	C18	H17	107.562	C12	C18	C13	112.276
C12	C18	H17	107.562	C13	C14	O16	108.048
C13	C18	H17	106.760	C14	C13	C18	116.186
C14	O16	H15	106.261

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/TZVP

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/TZVP

States and conformations

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