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	hartrees
Energy at 0K	-232.781135
Energy at 298.15K	-232.792592
Nuclear repulsion energy	193.700002

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3953	3660	26.60
2	A	3235	2995	48.45
3	A	3232	2992	21.14
4	A	3226	2987	80.15
5	A	3219	2980	21.43
6	A	3216	2978	8.84
7	A	3159	2925	23.15
8	A	3151	2918	16.84
9	A	3146	2912	26.45
10	A	3114	2883	43.94
11	A	1614	1494	11.64
12	A	1605	1486	0.88
13	A	1601	1482	5.18
14	A	1592	1474	4.85
15	A	1585	1467	0.57
16	A	1523	1410	19.14
17	A	1511	1399	2.47
18	A	1504	1393	23.89
19	A	1474	1364	8.37
20	A	1455	1347	7.71
21	A	1409	1304	1.33
22	A	1322	1224	15.34
23	A	1270	1176	0.50
24	A	1227	1136	2.74
25	A	1180	1092	9.24
26	A	1161	1075	122.28
27	A	1028	951	0.14
28	A	1008	933	7.00
29	A	982	909	0.39
30	A	952	881	8.05
31	A	863	799	6.55
32	A	515	476	6.58
33	A	442	409	1.54
34	A	378	350	14.48
35	A	325	301	102.84
36	A	276	256	9.92
37	A	258	239	28.05
38	A	234	216	1.89
39	A	129	120	4.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.448	0.003	-0.346
C2	-0.774	-0.699	0.235
C3	1.715	-0.758	0.030
C4	0.526	1.458	0.105
O5	-1.999	-0.112	-0.159
H6	0.336	-0.014	-1.433
H7	1.674	-1.793	-0.311
H8	2.595	-0.296	-0.416
H9	1.858	-0.768	1.112
H10	-0.345	2.025	-0.222
H11	0.593	1.525	1.193
H12	1.405	1.949	-0.311
H13	-0.814	-1.727	-0.123
H14	-0.694	-0.737	1.327
H15	-2.106	0.715	0.315

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5243	1.5257	1.5254	2.4568	1.0922	2.1746	2.1695	2.1700	2.1757	2.1696	2.1689	2.1520	2.1566	2.7328
C2	1.5243		2.4985	2.5221	1.4143	2.1175	2.7358	3.4552	2.7754	2.7955	2.7813	3.4726	1.0883	1.0959	1.9446
C3	1.5257	2.4985		2.5163	3.7750	2.1437	1.0900	1.0892	1.0913	3.4720	2.7973	2.7458	2.7122	2.7362	4.1057
C4	1.5254	2.5221	2.5163		2.9852	2.1365	3.4724	2.7622	2.7823	1.0893	1.0921	1.0892	3.4622	2.7932	2.7433
O5	2.4568	1.4143	3.7750	2.9852		2.6624	4.0421	4.6054	4.1137	2.7034	3.3507	3.9825	2.0034	2.0741	0.9592
H6	1.0922	2.1175	2.1437	2.1365	2.6624		2.4928	2.4935	3.0592	2.4672	3.0538	2.5001	2.4439	3.0334	3.0908
H7	2.1746	2.7358	1.0900	3.4724	4.0421	2.4928		1.7609	1.7631	4.3198	3.7995	3.7512	2.4952	3.0660	4.5793
H8	2.1695	3.4552	1.0892	2.7622	4.6054	2.4935	1.7609		1.7602	3.7512	3.1483	2.5430	3.7084	3.7483	4.8644
H9	2.1700	2.7754	1.0913	2.7823	4.1137	3.0592	1.7631	1.7602		3.7986	2.6196	3.0994	3.0955	2.5612	4.3069
H10	2.1757	2.7955	3.4720	1.0893	2.7034	2.4672	4.3198	3.7512	3.7986		1.7692	1.7541	3.7821	3.1861	2.2599
H11	2.1696	2.7813	2.7973	1.0921	3.3507	3.0538	3.7995	3.1483	2.6196	1.7692		1.7605	3.7793	2.6065	2.9520
H12	2.1689	3.4726	2.7458	1.0892	3.9825	2.5001	3.7512	2.5430	3.0994	1.7541	1.7605		4.2971	3.7820	3.7743
H13	2.1520	1.0883	2.7122	3.4622	2.0034	2.4439	2.4952	3.7084	3.0955	3.7821	3.7793	4.2971		1.7591	2.7972
H14	2.1566	1.0959	2.7362	2.7932	2.0741	3.0334	3.0660	3.7483	2.5612	3.1861	2.6065	3.7820	1.7591		2.2646
H15	2.7328	1.9446	4.1057	2.7433	0.9592	3.0908	4.5793	4.8644	4.3069	2.2599	2.9520	3.7743	2.7972	2.2646

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.400	C1	C2	H13	109.791
C1	C2	H14	109.705	C1	C3	H7	111.391
C1	C3	H8	111.028	C1	C3	H9	110.944
C1	C4	H10	111.539	C1	C4	H11	110.877
C1	C4	H12	110.999	C2	C1	C3	110.013
C2	C1	C4	111.584	C2	C1	H6	106.892
C2	O5	H15	108.509	C3	C1	C4	111.117
C3	C1	H6	108.818	C4	C1	H6	108.271
O5	C2	H13	105.616	O5	C2	H14	110.793
H7	C3	H8	107.807	H7	C3	H9	107.855
H8	C3	H9	107.654	H10	C4	H11	108.389
H10	C4	H12	107.249	H11	C4	H12	107.620
H13	C2	H14	107.289

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

using model chemistry: CISD/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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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: CISD/6-31G*

States and conformations

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