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	hartrees
Energy at 0K	-232.213923
Energy at 298.15K	-232.225440
Nuclear repulsion energy	193.751949

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4200	3816	44.60
2	A	3231	2935	87.62
3	A	3224	2929	81.84
4	A	3219	2925	41.34
5	A	3212	2918	55.05
6	A	3205	2912	16.33
7	A	3162	2873	33.66
8	A	3154	2865	26.53
9	A	3146	2858	34.68
10	A	3130	2843	41.42
11	A	1637	1487	7.69
12	A	1629	1480	4.90
13	A	1621	1473	6.05
14	A	1612	1464	3.94
15	A	1605	1458	0.87
16	A	1559	1416	29.58
17	A	1539	1399	1.09
18	A	1530	1390	12.24
19	A	1509	1371	10.84
20	A	1482	1346	6.64
21	A	1441	1309	1.24
22	A	1347	1223	18.93
23	A	1290	1172	0.45
24	A	1244	1130	4.42
25	A	1201	1091	82.69
26	A	1183	1075	65.02
27	A	1036	941	0.42
28	A	1017	924	6.97
29	A	999	907	0.08
30	A	973	884	5.31
31	A	863	784	5.88
32	A	524	476	6.58
33	A	447	407	0.59
34	A	381	346	4.45
35	A	302	274	92.86
36	A	281	255	6.14
37	A	256	233	44.04
38	A	232	211	4.18
39	A	125	113	5.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.446	0.003	-0.343
C2	-0.786	-0.692	0.237
C3	1.710	-0.774	0.029
C4	0.543	1.463	0.105
O5	-1.998	-0.107	-0.160
H6	0.337	-0.012	-1.426
H7	1.656	-1.805	-0.312
H8	2.590	-0.324	-0.420
H9	1.860	-0.787	1.106
H10	-0.318	2.040	-0.219
H11	0.614	1.536	1.189
H12	1.424	1.940	-0.314
H13	-0.821	-1.717	-0.113
H14	-0.714	-0.722	1.325
H15	-2.127	0.701	0.301

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5281	1.5301	1.5307	2.4526	1.0882	2.1757	2.1705	2.1742	2.1788	2.1745	2.1705	2.1484	2.1573	2.7421
C2	1.5281		2.5055	2.5352	1.4033	2.1183	2.7386	3.4585	2.7866	2.8087	2.7981	3.4804	1.0837	1.0911	1.9344
C3	1.5301	2.5055		2.5247	3.7720	2.1409	1.0867	1.0858	1.0881	3.4775	2.8085	2.7508	2.7046	2.7490	4.1196
C4	1.5307	2.5352	2.5247		2.9988	2.1360	3.4774	2.7675	2.7933	1.0859	1.0890	1.0859	3.4673	2.8011	2.7838
O5	2.4526	1.4033	3.7720	2.9988		2.6571	4.0315	4.6001	4.1172	2.7267	3.3678	3.9905	1.9946	2.0580	0.9389
H6	1.0882	2.1183	2.1409	2.1360	2.6571		2.4893	2.4870	3.0553	2.4685	3.0517	2.4957	2.4439	3.0294	3.0916
H7	2.1757	2.7386	1.0867	3.4774	4.0315	2.4893		1.7543	1.7573	4.3227	3.8081	3.7521	2.4864	3.0764	4.5783
H8	2.1705	3.4585	1.0858	2.7675	4.6001	2.4870	1.7543		1.7546	3.7527	3.1555	2.5487	3.6973	3.7576	4.8804
H9	2.1742	2.7866	1.0881	2.7933	4.1172	3.0553	1.7573	1.7546		3.8072	2.6381	3.1059	3.0886	2.5838	4.3313
H10	2.1788	2.8087	3.4775	1.0859	2.7267	2.4685	4.3227	3.7527	3.8072		1.7624	1.7475	3.7918	3.1895	2.3102
H11	2.1745	2.7981	2.8085	1.0890	3.3678	3.0517	3.8081	3.1555	2.6381	1.7624		1.7551	3.7864	2.6234	2.9999
H12	2.1705	3.4804	2.7508	1.0859	3.9905	2.4957	3.7521	2.5487	3.1059	1.7475	1.7551		4.2960	3.7877	3.8111
H13	2.1484	1.0837	2.7046	3.4673	1.9946	2.4439	2.4864	3.6973	3.0886	3.7918	3.7864	4.2960		1.7516	2.7785
H14	2.1573	1.0911	2.7490	2.8011	2.0580	3.0294	3.0764	3.7576	2.5838	3.1895	2.6234	3.7877	1.7516		2.2522
H15	2.7421	1.9344	4.1196	2.7838	0.9389	3.0916	4.5783	4.8804	4.3313	2.3102	2.9999	3.8111	2.7785	2.2522

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.514	C1	C2	H13	109.514
C1	C2	H14	109.779	C1	C3	H7	111.366
C1	C3	H8	110.998	C1	C3	H9	111.159
C1	C4	H10	111.619	C1	C4	H11	111.083
C1	C4	H12	110.948	C2	C1	C3	110.028
C2	C1	C4	111.956	C2	C1	H6	106.919
C2	O5	H15	109.766	C3	C1	C4	111.141
C3	C1	H6	108.523	C4	C1	H6	108.105
O5	C2	H13	105.927	O5	C2	H14	110.561
H7	C3	H8	107.713	H7	C3	H9	107.805
H8	C3	H9	107.628	H10	C4	H11	108.256
H10	C4	H12	107.147	H11	C4	H12	107.604
H13	C2	H14	107.296

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

using model chemistry: HF/6-311G**

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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Number	Element	Mulliken
1	C	-0.228
2	C	0.140
3	C	-0.230
4	C	-0.247
5	O	-0.478
6	H	0.101
7	H	0.093
8	H	0.096
9	H	0.084
10	H	0.089
11	H	0.084
12	H	0.098
13	H	0.089
14	H	0.066
15	H	0.242

	x	y	z	Total
	1.191	0.710	0.978	1.697
CHELPG
AIM
ESP

	x	y	z
x	7.353	-0.197	-0.026
y	-0.197	7.361	0.047
z	-0.026	0.047	6.494

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311G**

States and conformations

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