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	hartrees
Energy at 0K	-233.671972
Energy at 298.15K	-233.683108
Nuclear repulsion energy	193.318491

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3858	3709	22.25
2	A	3105	2986	36.20
3	A	3100	2981	27.69
4	A	3094	2975	50.23
5	A	3088	2969	22.01
6	A	3075	2957	26.81
7	A	3029	2913	34.28
8	A	3024	2908	14.07
9	A	3020	2904	20.86
10	A	2970	2856	47.70
11	A	1508	1450	14.52
12	A	1498	1441	5.76
13	A	1495	1437	0.33
14	A	1487	1430	4.16
15	A	1480	1423	0.61
16	A	1421	1366	23.49
17	A	1403	1349	5.92
18	A	1395	1341	14.07
19	A	1382	1329	2.85
20	A	1362	1310	5.33
21	A	1319	1269	0.18
22	A	1242	1194	12.95
23	A	1194	1148	0.67
24	A	1157	1113	1.50
25	A	1115	1072	2.72
26	A	1079	1038	129.25
27	A	969	931	0.10
28	A	946	910	6.07
29	A	925	889	0.31
30	A	898	863	8.44
31	A	819	788	6.32
32	A	488	470	5.29
33	A	410	394	0.98
34	A	349	336	1.23
35	A	272	262	58.67
36	A	253	244	5.19
37	A	232	223	58.24
38	A	217	209	1.94
39	A	120	116	3.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.449	0.005	-0.343
C2	-0.780	-0.685	0.243
C3	1.707	-0.776	0.023
C4	0.547	1.459	0.106
O5	-2.012	-0.114	-0.159
H6	0.332	-0.010	-1.433
H7	1.652	-1.809	-0.326
H8	2.595	-0.322	-0.419
H9	1.854	-0.798	1.107
H10	-0.329	2.037	-0.196
H11	0.644	1.528	1.194
H12	1.419	1.948	-0.332
H13	-0.813	-1.723	-0.097
H14	-0.698	-0.708	1.340
H15	-2.097	0.746	0.258

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5266	1.5251	1.5249	2.4706	1.0956	2.1769	2.1726	2.1731	2.1810	2.1727	2.1720	2.1537	2.1580	2.7184
C2	1.5266		2.4977	2.5254	1.4166	2.1213	2.7385	3.4587	2.7739	2.7945	2.7979	3.4789	1.0922	1.1002	1.9452
C3	1.5251	2.4977		2.5188	3.7813	2.1435	1.0924	1.0916	1.0939	3.4792	2.7940	2.7622	2.6945	2.7420	4.1031
C4	1.5249	2.5254	2.5188		3.0153	2.1385	3.4767	2.7644	2.7933	1.0926	1.0946	1.0918	3.4661	2.7869	2.7422
O5	2.4706	1.4166	3.7813	3.0153		2.6696	4.0404	4.6193	4.1248	2.7314	3.4025	4.0066	2.0074	2.0803	0.9595
H6	1.0956	2.1213	2.1435	2.1385	2.6696		2.4904	2.4995	3.0636	2.4817	3.0600	2.4958	2.4548	3.0388	3.0542
H7	2.1769	2.7385	1.0924	3.4767	4.0404	2.4904		1.7640	1.7654	4.3285	3.8029	3.7648	2.4769	3.0835	4.5740
H8	2.1726	3.4587	1.0916	2.7644	4.6193	2.4995	1.7640		1.7623	3.7639	3.1357	2.5583	3.6992	3.7533	4.8593
H9	2.1731	2.7739	1.0939	2.7933	4.1248	3.0636	1.7654	1.7623		3.8082	2.6232	3.1311	3.0688	2.5635	4.3256
H10	2.1810	2.7945	3.4792	1.0926	2.7314	2.4817	4.3285	3.7639	3.8082		1.7718	1.7555	3.7923	3.1674	2.2353
H11	2.1727	2.7979	2.7940	1.0946	3.4025	3.0600	3.8029	3.1357	2.6232	1.7718		1.7633	3.7887	2.6111	2.9993
H12	2.1720	3.4789	2.7622	1.0918	4.0066	2.4958	3.7648	2.5583	3.1311	1.7555	1.7633		4.3028	3.7859	3.7619
H13	2.1537	1.0922	2.6945	3.4661	2.0074	2.4548	2.4769	3.6992	3.0688	3.7923	3.7887	4.3028		1.7632	2.8052
H14	2.1580	1.1002	2.7420	2.7869	2.0803	3.0388	3.0835	3.7533	2.5635	3.1674	2.6111	3.7859	1.7632		2.2898
H15	2.7184	1.9452	4.1031	2.7422	0.9595	3.0542	4.5740	4.8593	4.3256	2.2353	2.9993	3.7619	2.8052	2.2898

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	114.103	C1	C2	H13	109.528
C1	C2	H14	109.403	C1	C3	H7	111.478
C1	C3	H8	111.175	C1	C3	H9	111.078
C1	C4	H10	111.805	C1	C4	H11	111.017
C1	C4	H12	111.129	C2	C1	C3	109.863
C2	C1	C4	111.705	C2	C1	H6	106.842
C2	O5	H15	108.370	C3	C1	C4	111.348
C3	C1	H6	108.648	C4	C1	H6	108.272
O5	C2	H13	105.560	O5	C2	H14	110.875
H7	C3	H8	107.741	H7	C3	H9	107.705
H8	C3	H9	107.480	H10	C4	H11	108.211
H10	C4	H12	106.968	H11	C4	H12	107.509
H13	C2	H14	107.079

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

using model chemistry: B3PW91/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	-0.062
2	C	0.033
3	C	-0.284
4	C	-0.296
5	O	-0.340
6	H	0.086
7	H	0.091
8	H	0.092
9	H	0.083
10	H	0.083
11	H	0.088
12	H	0.095
13	H	0.086
14	H	0.050
15	H	0.194

	x	y	z	Total
	1.145	0.735	0.753	1.555
CHELPG
AIM
ESP

	x	y	z
x	8.513	-0.188	-0.016
y	-0.188	8.348	0.010
z	-0.016	0.010	7.220

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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