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	hartrees
Energy at 0K	-233.109384
Energy at 298.15K	-233.120765
HF Energy	-232.177557
Nuclear repulsion energy	194.297820

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3903	3669	27.70
2	A	3203	3011	25.52
3	A	3201	3009	10.75
4	A	3197	3005	32.00
5	A	3193	3001	10.00
6	A	3162	2972	24.50
7	A	3121	2933	12.89
8	A	3105	2918	13.53
9	A	3101	2915	15.44
10	A	3058	2875	37.46
11	A	1560	1466	12.28
12	A	1548	1455	4.86
13	A	1541	1448	1.51
14	A	1536	1443	2.51
15	A	1529	1437	0.62
16	A	1451	1364	22.33
17	A	1436	1350	3.56
18	A	1429	1343	17.16
19	A	1423	1337	2.72
20	A	1391	1307	3.49
21	A	1347	1266	0.54
22	A	1275	1198	11.88
23	A	1227	1153	0.25
24	A	1188	1116	1.53
25	A	1149	1080	1.96
26	A	1114	1047	115.22
27	A	1000	940	0.28
28	A	980	922	6.25
29	A	946	889	0.76
30	A	921	866	8.42
31	A	848	797	5.95
32	A	499	469	5.38
33	A	425	399	2.14
34	A	365	344	16.54
35	A	320	301	66.46
36	A	268	252	0.72
37	A	257	241	38.77
38	A	241	227	4.27
39	A	133	125	3.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.446	0.004	-0.359
C2	-0.762	-0.699	0.233
C3	1.711	-0.742	0.033
C4	0.506	1.449	0.105
O5	-1.987	-0.119	-0.155
H6	0.333	-0.015	-1.445
H7	1.679	-1.779	-0.301
H8	2.590	-0.274	-0.407
H9	1.840	-0.741	1.117
H10	-0.379	2.002	-0.208
H11	0.581	1.502	1.193
H12	1.374	1.955	-0.315
H13	-0.791	-1.729	-0.125
H14	-0.656	-0.736	1.325
H15	-2.080	0.701	0.330

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5175	1.5200	1.5188	2.4448	1.0928	2.1687	2.1630	2.1623	2.1673	2.1615	2.1619	2.1414	2.1435	2.7097
C2	1.5175		2.4814	2.4974	1.4105	2.1180	2.7222	3.4394	2.7484	2.7636	2.7517	3.4511	1.0906	1.0976	1.9257
C3	1.5200	2.4814		2.5013	3.7553	2.1481	1.0902	1.0894	1.0910	3.4580	2.7674	2.7407	2.6940	2.6964	4.0676
C4	1.5188	2.4974	2.5013		2.9566	2.1390	3.4585	2.7523	2.7567	1.0898	1.0919	1.0895	3.4397	2.7583	2.7016
O5	2.4448	1.4105	3.7553	2.9566		2.6573	4.0277	4.5874	4.0812	2.6622	3.3232	3.9533	2.0065	2.0844	0.9572
H6	1.0928	2.1180	2.1481	2.1390	2.6573		2.4972	2.4979	3.0600	2.4711	3.0536	2.4988	2.4387	3.0288	3.0807
H7	2.1687	2.7222	1.0902	3.4585	4.0277	2.4972		1.7630	1.7644	4.3063	3.7691	3.7473	2.4766	3.0306	4.5480
H8	2.1630	3.4394	1.0894	2.7523	4.5874	2.4979	1.7630		1.7619	3.7468	3.1230	2.5413	3.6918	3.7085	4.8281
H9	2.1623	2.7484	1.0910	2.7567	4.0812	3.0600	1.7644	1.7619		3.7690	2.5737	3.0883	3.0722	2.5048	4.2509
H10	2.1673	2.7636	3.4580	1.0898	2.6622	2.4711	4.3063	3.7468	3.7690		1.7705	1.7573	3.7546	3.1497	2.2082
H11	2.1615	2.7517	2.7674	1.0919	3.3232	3.0536	3.7691	3.1230	2.5737	1.7705		1.7626	3.7497	2.5604	2.9105
H12	2.1619	3.4511	2.7407	1.0895	3.9533	2.4988	3.7473	2.5413	3.0883	1.7573	1.7626		4.2777	3.7484	3.7314
H13	2.1414	1.0906	2.6940	3.4397	2.0065	2.4387	2.4766	3.6918	3.0722	3.7546	3.7497	4.2777		1.7626	2.7884
H14	2.1435	1.0976	2.6964	2.7583	2.0844	3.0288	3.0306	3.7085	2.5048	3.1497	2.5604	3.7484	1.7626		2.2545
H15	2.7097	1.9257	4.0676	2.7016	0.9572	3.0807	4.5480	4.8281	4.2509	2.2082	2.9105	3.7314	2.7884	2.2545

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.179	C1	C2	H13	109.292
C1	C2	H14	109.049	C1	C3	H7	111.308
C1	C3	H8	110.900	C1	C3	H9	110.747
C1	C4	H10	111.311	C1	C4	H11	110.714
C1	C4	H12	110.888	C2	C1	C3	109.555
C2	C1	C4	110.672	C2	C1	H6	107.347
C2	O5	H15	107.288	C3	C1	C4	110.801
C3	C1	H6	109.515	C4	C1	H6	108.878
O5	C2	H13	105.978	O5	C2	H14	111.807
H7	C3	H8	107.969	H7	C3	H9	107.970
H8	C3	H9	107.807	H10	C4	H11	108.492
H10	C4	H12	107.489	H11	C4	H12	107.810
H13	C2	H14	107.314

All results from a given calculation for C₄H₁₀O (1-Propanol, 2-methyl-)

using model chemistry: MP2=FULL/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C4H10O (1-Propanol, 2-methyl-)

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

States and conformations

All results from a given calculation for C₄H₁₀O (1-Propanol, 2-methyl-)