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	hartrees
Energy at 0K	-233.269402
Energy at 298.15K	-233.280663
HF Energy	-232.237693
Nuclear repulsion energy	194.573998

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3887	3690	29.43
2	A	3163	3003	27.08
3	A	3159	2999	18.77
4	A	3152	2992	46.85
5	A	3146	2987	14.72
6	A	3137	2979	20.69
7	A	3097	2940	16.02
8	A	3079	2923	17.97
9	A	3073	2918	18.18
10	A	3035	2882	40.88
11	A	1541	1463	14.51
12	A	1530	1452	5.85
13	A	1525	1448	0.24
14	A	1518	1441	4.27
15	A	1510	1434	0.78
16	A	1434	1362	23.91
17	A	1418	1346	2.35
18	A	1410	1339	15.29
19	A	1404	1333	4.12
20	A	1380	1310	4.23
21	A	1338	1270	0.11
22	A	1261	1198	11.38
23	A	1216	1155	0.16
24	A	1178	1119	1.83
25	A	1136	1079	3.17
26	A	1097	1042	119.36
27	A	989	939	0.45
28	A	968	919	6.58
29	A	937	890	0.47
30	A	914	868	7.60
31	A	841	798	6.35
32	A	498	473	5.38
33	A	417	396	0.95
34	A	355	337	3.08
35	A	287	272	56.18
36	A	265	251	1.20
37	A	242	229	53.90
38	A	222	211	8.97
39	A	126	120	3.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.446	0.004	-0.354
C2	-0.763	-0.692	0.236
C3	1.704	-0.750	0.030
C4	0.519	1.446	0.104
O5	-1.991	-0.117	-0.157
H6	0.332	-0.015	-1.436
H7	1.661	-1.784	-0.301
H8	2.581	-0.289	-0.412
H9	1.834	-0.747	1.110
H10	-0.359	2.006	-0.204
H11	0.599	1.495	1.189
H12	1.389	1.941	-0.316
H13	-0.787	-1.720	-0.109
H14	-0.659	-0.714	1.324
H15	-2.095	0.710	0.314

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5139	1.5160	1.5152	2.4478	1.0875	2.1623	2.1566	2.1527	2.1631	2.1518	2.1549	2.1334	2.1336	2.7201
C2	1.5139		2.4755	2.4957	1.4124	2.1099	2.7121	3.4300	2.7399	2.7629	2.7463	3.4443	1.0854	1.0928	1.9355
C3	1.5160	2.4755		2.4959	3.7535	2.1376	1.0865	1.0856	1.0877	3.4501	2.7577	2.7307	2.6769	2.6942	4.0792
C4	1.5152	2.4957	2.4959		2.9687	2.1310	3.4495	2.7440	2.7471	1.0861	1.0886	1.0857	3.4316	2.7459	2.7233
O5	2.4478	1.4124	3.7535	2.9687		2.6539	4.0174	4.5831	4.0784	2.6784	3.3344	3.9606	2.0056	2.0796	0.9577
H6	1.0875	2.1099	2.1376	2.1310	2.6539		2.4865	2.4863	3.0447	2.4658	3.0400	2.4891	2.4329	3.0144	3.0784
H7	2.1623	2.7121	1.0865	3.4495	4.0174	2.4865		1.7589	1.7593	4.2956	3.7551	3.7343	2.4567	3.0280	4.5502
H8	2.1566	3.4300	1.0856	2.7440	4.5831	2.4863	1.7589		1.7567	3.7357	3.1113	2.5301	3.6726	3.7010	4.8365
H9	2.1527	2.7399	1.0877	2.7471	4.0784	3.0447	1.7593	1.7567		3.7564	2.5610	3.0745	3.0502	2.5023	4.2649
H10	2.1631	2.7629	3.4501	1.0861	2.6784	2.4658	4.2956	3.7357	3.7564		1.7655	1.7529	3.7518	3.1338	2.2270
H11	2.1518	2.7463	2.7577	1.0886	3.3344	3.0400	3.7551	3.1113	2.5610	1.7655		1.7577	3.7343	2.5455	2.9385
H12	2.1549	3.4443	2.7307	1.0857	3.9606	2.4891	3.7343	2.5301	3.0745	1.7529	1.7577		4.2638	3.7325	3.7480
H13	2.1334	1.0854	2.6769	3.4316	2.0056	2.4329	2.4567	3.6726	3.0502	3.7518	3.7343	4.2638		1.7561	2.7921
H14	2.1336	1.0928	2.6942	2.7459	2.0796	3.0144	3.0280	3.7010	2.5023	3.1338	2.5455	3.7325	1.7561		2.2603
H15	2.7201	1.9355	4.0792	2.7233	0.9577	3.0784	4.5502	4.8365	4.2649	2.2270	2.9385	3.7480	2.7921	2.2603

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.497	C1	C2	H13	109.214
C1	C2	H14	108.797	C1	C3	H7	111.302
C1	C3	H8	110.901	C1	C3	H9	110.460
C1	C4	H10	111.458	C1	C4	H11	110.388
C1	C4	H12	110.812	C2	C1	C3	109.580
C2	C1	C4	110.961	C2	C1	H6	107.264
C2	O5	H15	107.957	C3	C1	C4	110.854
C3	C1	H6	109.277	C4	C1	H6	108.819
O5	C2	H13	106.079	O5	C2	H14	111.583
H7	C3	H8	108.156	H7	C3	H9	108.034
H8	C3	H9	107.863	H10	C4	H11	108.548
H10	C4	H12	107.638	H11	C4	H12	107.872
H13	C2	H14	107.456

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

using model chemistry: MP2=FULL/cc-pVTZ

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/cc-pVTZ

States and conformations

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