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	hartrees
Energy at 0K	-233.532782
Energy at 298.15K	-233.544033
Nuclear repulsion energy	193.557485

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3805	3612	13.87
2	A	3143	2984	38.76
3	A	3140	2981	20.13
4	A	3132	2973	53.25
5	A	3125	2966	27.30
6	A	3114	2956	30.46
7	A	3063	2908	26.59
8	A	3057	2902	15.28
9	A	3050	2896	25.60
10	A	2992	2840	57.32
11	A	1540	1462	12.83
12	A	1529	1451	5.43
13	A	1524	1447	0.31
14	A	1517	1440	5.53
15	A	1511	1434	0.72
16	A	1443	1370	27.54
17	A	1429	1357	10.30
18	A	1423	1351	18.18
19	A	1406	1334	2.68
20	A	1378	1308	3.37
21	A	1333	1265	1.40
22	A	1258	1194	13.82
23	A	1207	1145	0.58
24	A	1171	1111	1.34
25	A	1133	1076	0.04
26	A	1107	1051	129.62
27	A	978	929	0.14
28	A	959	910	4.99
29	A	931	884	0.87
30	A	904	858	8.51
31	A	828	786	6.77
32	A	491	466	10.84
33	A	414	393	16.60
34	A	381	362	75.55
35	A	331	314	28.77
36	A	260	247	10.47
37	A	249	237	10.10
38	A	219	208	0.07
39	A	122	116	3.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.452	0.004	-0.351
C2	-0.770	-0.710	0.223
C3	1.723	-0.745	0.035
C4	0.505	1.458	0.104
O5	-1.999	-0.119	-0.146
H6	0.349	-0.010	-1.443
H7	1.694	-1.785	-0.306
H8	2.608	-0.275	-0.402
H9	1.857	-0.756	1.123
H10	-0.381	2.012	-0.222
H11	0.572	1.526	1.197
H12	1.377	1.973	-0.311
H13	-0.810	-1.736	-0.156
H14	-0.672	-0.773	1.320
H15	-2.057	0.733	0.305

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5276	1.5245	1.5250	2.4632	1.0973	2.1780	2.1744	2.1728	2.1784	2.1745	2.1754	2.1583	2.1585	2.6942
C2	1.5276		2.5002	2.5185	1.4129	2.1255	2.7399	3.4632	2.7772	2.7857	2.7842	3.4773	1.0940	1.1031	1.9349
C3	1.5245	2.5002		2.5187	3.7787	2.1477	1.0948	1.0938	1.0962	3.4782	2.7991	2.7620	2.7262	2.7176	4.0674
C4	1.5250	2.5185	2.5187		2.9703	2.1392	3.4788	2.7718	2.7868	1.0950	1.0971	1.0939	3.4641	2.8008	2.6706
O5	2.4632	1.4129	3.7787	2.9703		2.6849	4.0547	4.6173	4.1090	2.6768	3.3350	3.9747	2.0072	2.0831	0.9656
H6	1.0973	2.1255	2.1477	2.1392	2.6849		2.5001	2.5018	3.0682	2.4731	3.0631	2.5040	2.4452	3.0427	3.0658
H7	2.1780	2.7399	1.0948	3.4788	4.0547	2.5001		1.7683	1.7690	4.3282	3.8059	3.7714	2.5088	3.0436	4.5586
H8	2.1744	3.4632	1.0938	2.7718	4.6173	2.5018	1.7683		1.7667	3.7684	3.1539	2.5646	3.7256	3.7379	4.8249
H9	2.1728	2.7772	1.0962	2.7868	4.1090	3.0682	1.7690	1.7667		3.8051	2.6198	3.1197	3.1155	2.5362	4.2660
H10	2.1784	2.7857	3.4782	1.0950	2.6768	2.4731	4.3282	3.7684	3.8051		1.7772	1.7605	3.7731	3.1971	2.1734
H11	2.1745	2.7842	2.7991	1.0971	3.3350	3.0631	3.8059	3.1539	2.6198	1.7772		1.7670	3.7922	2.6175	2.8872
H12	2.1754	3.4773	2.7620	1.0939	3.9747	2.5040	3.7714	2.5646	3.1197	1.7605	1.7670		4.3080	3.7945	3.7023
H13	2.1583	1.0940	2.7262	3.4641	2.0072	2.4452	2.5088	3.7256	3.1155	3.7731	3.7922	4.3080		1.7667	2.8036
H14	2.1585	1.1031	2.7176	2.8008	2.0831	3.0427	3.0436	3.7379	2.5362	3.1971	2.6175	3.7945	1.7667		2.2837
H15	2.6942	1.9349	4.0674	2.6706	0.9656	3.0658	4.5586	4.8249	4.2660	2.1734	2.8872	3.7023	2.8036	2.2837

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.742	C1	C2	H13	109.726
C1	C2	H14	109.206	C1	C3	H7	111.452
C1	C3	H8	111.226	C1	C3	H9	110.956
C1	C4	H10	111.444	C1	C4	H11	111.002
C1	C4	H12	111.272	C2	C1	C3	110.008
C2	C1	C4	111.189	C2	C1	H6	107.000
C2	O5	H15	107.384	C3	C1	C4	111.368
C3	C1	H6	108.912	C4	C1	H6	108.223
O5	C2	H13	105.685	O5	C2	H14	111.176
H7	C3	H8	107.788	H7	C3	H9	107.691
H8	C3	H9	107.550	H10	C4	H11	108.338
H10	C4	H12	107.089	H11	C4	H12	107.512
H13	C2	H14	107.045

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

using model chemistry: B1B95/6-31G*

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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Number	Element	Mulliken
1	C	-0.136
2	C	-0.056
3	C	-0.489
4	C	-0.502
5	O	-0.624
6	H	0.162
7	H	0.162
8	H	0.163
9	H	0.155
10	H	0.153
11	H	0.154
12	H	0.168
13	H	0.161
14	H	0.127
15	H	0.402

	x	y	z	Total
	1.191	0.777	0.834	1.649
CHELPG
AIM
ESP

	x	y	z
x	7.285	-0.177	-0.001
y	-0.177	7.219	0.069
z	-0.001	0.069	6.301

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/6-31G*

States and conformations

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