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	hartrees
Energy at 0K	-233.766455
Energy at 298.15K	-233.777587
Nuclear repulsion energy	192.671509

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3824	3700	23.47
2	A	3087	2987	41.46
3	A	3082	2982	39.49
4	A	3077	2977	49.71
5	A	3070	2971	23.18
6	A	3069	2969	17.04
7	A	3021	2922	34.67
8	A	3014	2916	27.00
9	A	3010	2912	10.80
10	A	2971	2874	40.88
11	A	1515	1465	13.97
12	A	1506	1457	5.27
13	A	1502	1453	0.35
14	A	1495	1446	3.26
15	A	1488	1439	0.74
16	A	1428	1381	17.42
17	A	1407	1361	7.53
18	A	1402	1357	9.33
19	A	1382	1337	2.21
20	A	1364	1320	7.87
21	A	1326	1283	0.26
22	A	1242	1201	13.92
23	A	1193	1154	1.06
24	A	1153	1116	3.44
25	A	1107	1071	11.66
26	A	1051	1017	119.83
27	A	968	936	0.81
28	A	943	912	7.37
29	A	928	898	0.75
30	A	902	872	6.61
31	A	811	785	5.62
32	A	486	471	4.29
33	A	416	403	0.72
34	A	354	343	0.82
35	A	270	261	40.75
36	A	248	240	22.44
37	A	232	225	57.75
38	A	216	209	1.22
39	A	121	117	3.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.449	0.005	-0.341
C2	-0.784	-0.679	0.255
C3	1.707	-0.789	0.018
C4	0.566	1.463	0.108
O5	-2.025	-0.112	-0.165
H6	0.326	-0.011	-1.429
H7	1.643	-1.820	-0.334
H8	2.595	-0.339	-0.429
H9	1.861	-0.815	1.100
H10	-0.305	2.051	-0.188
H11	0.671	1.531	1.194
H12	1.439	1.940	-0.338
H13	-0.821	-1.719	-0.070
H14	-0.714	-0.679	1.350
H15	-2.123	0.758	0.230

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5305	1.5308	1.5302	2.4824	1.0943	2.1811	2.1752	2.1779	2.1861	2.1762	2.1743	2.1582	2.1634	2.7397
C2	1.5305		2.5053	2.5357	1.4265	2.1240	2.7464	3.4642	2.7806	2.8065	2.8075	3.4863	1.0904	1.0979	1.9639
C3	1.5308	2.5053		2.5264	3.7972	2.1461	1.0914	1.0907	1.0930	3.4869	2.8000	2.7655	2.6957	2.7659	4.1362
C4	1.5302	2.5357	2.5264		3.0439	2.1424	3.4835	2.7665	2.8019	1.0915	1.0936	1.0909	3.4755	2.7871	2.7817
O5	2.4824	1.4265	3.7972	3.0439		2.6707	4.0495	4.6325	4.1464	2.7636	3.4369	4.0302	2.0094	2.0817	0.9609
H6	1.0943	2.1240	2.1461	2.1424	2.6707		2.4911	2.5008	3.0652	2.4880	3.0619	2.4972	2.4655	3.0413	3.0557
H7	2.1811	2.7464	1.0914	3.4835	4.0495	2.4911		1.7627	1.7647	4.3363	3.8092	3.7659	2.4809	3.1140	4.5988
H8	2.1752	3.4642	1.0907	2.7665	4.6325	2.5008	1.7627		1.7611	3.7658	3.1359	2.5573	3.7017	3.7722	4.8880
H9	2.1779	2.7806	1.0930	2.8019	4.1464	3.0652	1.7647	1.7611		3.8163	2.6322	3.1363	3.0631	2.5910	4.3707
H10	2.1861	2.8065	3.4869	1.0915	2.7636	2.4880	4.3363	3.7658	3.8163		1.7699	1.7544	3.8069	3.1598	2.2690
H11	2.1762	2.8075	2.8000	1.0936	3.4369	3.0619	3.8092	3.1359	2.6322	1.7699		1.7624	3.7929	2.6124	3.0546
H12	2.1743	3.4863	2.7655	1.0909	4.0302	2.4972	3.7659	2.5573	3.1363	1.7544	1.7624		4.3096	3.7877	3.7956
H13	2.1582	1.0904	2.6957	3.4755	2.0094	2.4655	2.4809	3.7017	3.0631	3.8069	3.7929	4.3096		1.7637	2.8142
H14	2.1634	1.0979	2.7659	2.7871	2.0817	3.0413	3.1140	3.7722	2.5910	3.1598	2.6124	3.7877	1.7637		2.3033
H15	2.7397	1.9639	4.1362	2.7817	0.9609	3.0557	4.5988	4.8880	4.3707	2.2690	3.0546	3.7956	2.8142	2.3033

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	114.129	C1	C2	H13	109.722
C1	C2	H14	109.694	C1	C3	H7	111.464
C1	C3	H8	111.034	C1	C3	H9	111.116
C1	C4	H10	111.905	C1	C4	H11	110.981
C1	C4	H12	110.996	C2	C1	C3	109.848
C2	C1	C4	111.889	C2	C1	H6	106.862
C2	O5	H15	109.129	C3	C1	C4	111.252
C3	C1	H6	108.535	C4	C1	H6	108.288
O5	C2	H13	105.163	O5	C2	H14	110.432
H7	C3	H8	107.762	H7	C3	H9	107.780
H8	C3	H9	107.507	H10	C4	H11	108.189
H10	C4	H12	107.006	H11	C4	H12	107.566
H13	C2	H14	107.412

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

using model chemistry: B3LYP/aug-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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Number	Element	Mulliken
1	C	0.706
2	C	-0.203
3	C	-0.898
4	C	-0.871
5	O	-0.574
6	H	0.224
7	H	0.163
8	H	0.178
9	H	0.187
10	H	0.171
11	H	0.192
12	H	0.166
13	H	0.252
14	H	0.191
15	H	0.116

	x	y	z	Total
	1.300	0.726	0.767	1.674
CHELPG
AIM
ESP

	x	y	z
x	9.219	-0.201	0.018
y	-0.201	8.846	-0.030
z	0.018	-0.030	7.743

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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