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	hartrees
Energy at 0K	-233.550313
Energy at 298.15K	-233.561371
Nuclear repulsion energy	190.769284

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3667	3639	4.89
2	A	3033	3010	53.47
3	A	3029	3006	19.95
4	A	3023	2999	61.06
5	A	3016	2993	27.30
6	A	3001	2978	31.16
7	A	2961	2938	29.75
8	A	2954	2931	33.56
9	A	2949	2926	12.67
10	A	2884	2861	57.21
11	A	1493	1481	7.97
12	A	1483	1472	2.88
13	A	1475	1464	0.56
14	A	1471	1460	3.13
15	A	1465	1454	0.78
16	A	1401	1390	12.83
17	A	1378	1367	19.88
18	A	1376	1365	6.01
19	A	1355	1345	2.04
20	A	1337	1326	6.80
21	A	1291	1281	2.18
22	A	1215	1206	13.88
23	A	1161	1152	2.27
24	A	1123	1114	4.45
25	A	1081	1072	5.86
26	A	1012	1004	107.51
27	A	942	934	1.11
28	A	916	909	6.37
29	A	904	898	1.54
30	A	877	870	6.99
31	A	785	779	5.77
32	A	472	468	6.34
33	A	409	406	2.60
34	A	348	345	11.87
35	A	304	302	91.76
36	A	255	254	1.04
37	A	242	240	21.85
38	A	217	215	0.02
39	A	116	115	3.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.458	0.004	-0.345
C2	-0.789	-0.704	0.243
C3	1.740	-0.776	0.026
C4	0.541	1.480	0.106
O5	-2.040	-0.116	-0.161
H6	0.342	-0.012	-1.445
H7	1.693	-1.820	-0.325
H8	2.632	-0.311	-0.424
H9	1.892	-0.796	1.119
H10	-0.356	2.044	-0.195
H11	0.644	1.557	1.204
H12	1.410	1.987	-0.344
H13	-0.828	-1.745	-0.119
H14	-0.703	-0.745	1.350
H15	-2.109	0.745	0.294

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5492	1.5460	1.5458	2.5075	1.1060	2.2032	2.1984	2.2008	2.2020	2.2012	2.1995	2.1820	2.1870	2.7471
C2	1.5492		2.5389	2.5604	1.4406	2.1463	2.7798	3.5070	2.8222	2.8163	2.8436	3.5236	1.1026	1.1115	1.9608
C3	1.5460	2.5389		2.5555	3.8419	2.1685	1.1026	1.1018	1.1040	3.5210	2.8335	2.8067	2.7481	2.7793	4.1472
C4	1.5458	2.5604	2.5555		3.0467	2.1612	3.5217	2.8033	2.8340	1.1027	1.1048	1.1017	3.5103	2.8363	2.7569
O5	2.5075	1.4406	3.8419	3.0467		2.7082	4.1073	4.6836	4.1914	2.7391	3.4447	4.0442	2.0312	2.1136	0.9763
H6	1.1060	2.1463	2.1685	2.1612	2.7082		2.5205	2.5253	3.0976	2.5053	3.0930	2.5189	2.4763	3.0732	3.0993
H7	2.2032	2.7798	1.1026	3.5217	4.1073	2.5205		1.7800	1.7811	4.3763	3.8522	3.8175	2.5303	3.1152	4.6281
H8	2.1984	3.5070	1.1018	2.8033	4.6836	2.5253	1.7800		1.7784	3.8119	3.1762	2.6039	3.7573	3.8025	4.9100
H9	2.2008	2.8222	1.1040	2.8340	4.1914	3.0976	1.7811	1.7784		3.8541	2.6649	3.1810	3.1353	2.6065	4.3666
H10	2.2020	2.8163	3.5210	1.1027	2.7391	2.5053	4.3763	3.8119	3.8541		1.7878	1.7733	3.8191	3.2075	2.2362
H11	2.2012	2.8436	2.8335	1.1048	3.4447	3.0930	3.8522	3.1762	2.6649	1.7878		1.7794	3.8489	2.6708	3.0109
H12	2.1995	3.5236	2.8067	1.1017	4.0442	2.5189	3.8175	2.6039	3.1810	1.7733	1.7794		4.3566	3.8465	3.7857
H13	2.1820	1.1026	2.7481	3.5103	2.0312	2.4763	2.5303	3.7573	3.1353	3.8191	3.8489	4.3566		1.7813	2.8303
H14	2.1870	1.1115	2.7793	2.8363	2.1136	3.0732	3.1152	3.8025	2.6065	3.2075	2.6708	3.8465	1.7813		2.3042
H15	2.7471	1.9608	4.1472	2.7569	0.9763	3.0993	4.6281	4.9100	4.3666	2.2362	3.0109	3.7857	2.8303	2.3042

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.954	C1	C2	H13	109.589
C1	C2	H14	109.467	C1	C3	H7	111.480
C1	C3	H8	111.151	C1	C3	H9	111.203
C1	C4	H10	111.396	C1	C4	H11	111.207
C1	C4	H12	111.256	C2	C1	C3	110.227
C2	C1	C4	111.643	C2	C1	H6	106.681
C2	O5	H15	106.869	C3	C1	C4	111.496
C3	C1	H6	108.574	C4	C1	H6	108.029
O5	C2	H13	105.231	O5	C2	H14	111.170
H7	C3	H8	107.708	H7	C3	H9	107.641
H8	C3	H9	107.466	H10	C4	H11	108.171
H10	C4	H12	107.113	H11	C4	H12	107.504
H13	C2	H14	107.134

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

using model chemistry: BLYP/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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Number	Element	Mulliken
1	C	-0.027
2	C	0.068
3	C	-0.284
4	C	-0.292
5	O	-0.509
6	H	0.080
7	H	0.089
8	H	0.090
9	H	0.088
10	H	0.081
11	H	0.086
12	H	0.093
13	H	0.087
14	H	0.061
15	H	0.290

	x	y	z	Total
	1.096	0.742	0.816	1.555
CHELPG
AIM
ESP

	x	y	z
x	7.762	-0.204	-0.013
y	-0.204	7.603	0.076
z	-0.013	0.076	6.533

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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