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	hartrees
Energy at 0K	-233.762395
Energy at 298.15K	-233.773547
Nuclear repulsion energy	192.767711

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3829	3701	21.83
2	A	3088	2985	44.83
3	A	3084	2981	29.03
4	A	3079	2976	63.26
5	A	3072	2969	20.66
6	A	3066	2964	21.88
7	A	3022	2921	35.62
8	A	3015	2914	25.61
9	A	3011	2910	11.21
10	A	2966	2867	44.72
11	A	1517	1466	13.04
12	A	1507	1456	5.03
13	A	1504	1454	0.23
14	A	1496	1446	3.72
15	A	1489	1440	0.67
16	A	1429	1382	17.12
17	A	1409	1362	7.78
18	A	1403	1357	11.64
19	A	1386	1339	2.95
20	A	1370	1324	8.48
21	A	1328	1284	0.23
22	A	1245	1204	14.40
23	A	1194	1154	1.04
24	A	1154	1115	3.68
25	A	1110	1073	10.14
26	A	1058	1022	117.30
27	A	968	936	0.61
28	A	944	912	7.14
29	A	930	899	0.56
30	A	902	872	7.33
31	A	812	784	5.67
32	A	487	471	4.69
33	A	417	403	0.70
34	A	354	342	1.35
35	A	271	262	54.10
36	A	257	249	9.90
37	A	233	225	58.27
38	A	218	211	1.56
39	A	121	117	3.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.450	0.005	-0.342
C2	-0.782	-0.686	0.247
C3	1.713	-0.779	0.022
C4	0.552	1.464	0.106
O5	-2.019	-0.113	-0.164
H6	0.332	-0.012	-1.430
H7	1.657	-1.812	-0.327
H8	2.600	-0.326	-0.424
H9	1.865	-0.801	1.105
H10	-0.325	2.040	-0.194
H11	0.651	1.535	1.193
H12	1.422	1.951	-0.336
H13	-0.817	-1.723	-0.091
H14	-0.706	-0.703	1.343
H15	-2.126	0.736	0.273

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5309	1.5305	1.5301	2.4789	1.0944	2.1808	2.1758	2.1777	2.1834	2.1767	2.1754	2.1573	2.1628	2.7480
C2	1.5309		2.5071	2.5345	1.4243	2.1234	2.7465	3.4661	2.7843	2.7997	2.8076	3.4863	1.0908	1.0984	1.9572
C3	1.5305	2.5071		2.5279	3.7961	2.1463	1.0915	1.0908	1.0931	3.4862	2.8024	2.7694	2.7028	2.7576	4.1352
C4	1.5301	2.5345	2.5279		3.0282	2.1414	3.4846	2.7710	2.8024	1.0914	1.0938	1.0909	3.4741	2.7944	2.7800
O5	2.4789	1.4243	3.7961	3.0282		2.6722	4.0528	4.6309	4.1433	2.7399	3.4190	4.0165	2.0107	2.0838	0.9608
H6	1.0944	2.1234	2.1463	2.1414	2.6722		2.4927	2.5006	3.0654	2.4838	3.0616	2.4973	2.4580	3.0404	3.0822
H7	2.1808	2.7465	1.0915	3.4846	4.0528	2.4927		1.7626	1.7645	4.3343	3.8106	3.7705	2.4863	3.0986	4.6001
H8	2.1758	3.4661	1.0908	2.7710	4.6309	2.5006	1.7626		1.7613	3.7691	3.1418	2.5650	3.7059	3.7671	4.8932
H9	2.1777	2.7843	1.0931	2.8024	4.1433	3.0654	1.7645	1.7613		3.8155	2.6338	3.1383	3.0771	2.5838	4.3567
H10	2.1834	2.7997	3.4862	1.0914	2.7399	2.4838	4.3343	3.7691	3.8155		1.7704	1.7553	3.7966	3.1675	2.2720
H11	2.1767	2.8076	2.8024	1.0938	3.4190	3.0616	3.8106	3.1418	2.6338	1.7704		1.7624	3.7970	2.6217	3.0331
H12	2.1754	3.4863	2.7694	1.0909	4.0165	2.4973	3.7705	2.5650	3.1383	1.7553	1.7624		4.3095	3.7938	3.7995
H13	2.1573	1.0908	2.7028	3.4741	2.0107	2.4580	2.4863	3.7059	3.0771	3.7966	3.7970	4.3095		1.7630	2.8094
H14	2.1628	1.0984	2.7576	2.7944	2.0838	3.0404	3.0986	3.7671	2.5838	3.1675	2.6217	3.7938	1.7630		2.2872
H15	2.7480	1.9572	4.1352	2.7800	0.9608	3.0822	4.6001	4.8932	4.3567	2.2720	3.0331	3.7995	2.8094	2.2872

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.983	C1	C2	H13	109.602
C1	C2	H14	109.591	C1	C3	H7	111.453
C1	C3	H8	111.099	C1	C3	H9	111.113
C1	C4	H10	111.697	C1	C4	H11	111.015
C1	C4	H12	111.085	C2	C1	C3	109.958
C2	C1	C4	111.786	C2	C1	H6	106.777
C2	O5	H15	108.729	C3	C1	C4	111.368
C3	C1	H6	108.564	C4	C1	H6	108.214
O5	C2	H13	105.383	O5	C2	H14	110.724
H7	C3	H8	107.743	H7	C3	H9	107.742
H8	C3	H9	107.511	H10	C4	H11	108.226
H10	C4	H12	107.084	H11	C4	H12	107.543
H13	C2	H14	107.275

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

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	C	-0.023
2	C	0.020
3	C	-0.305
4	C	-0.316
5	O	-0.350
6	H	0.086
7	H	0.094
8	H	0.096
9	H	0.085
10	H	0.085
11	H	0.088
12	H	0.099
13	H	0.092
14	H	0.053
15	H	0.196

	x	y	z	Total
	1.119	0.708	0.796	1.545
CHELPG
AIM
ESP

	x	y	z
x	8.568	-0.199	-0.025
y	-0.199	8.395	0.016
z	-0.025	0.016	7.266

<r²>	136.857
(<r²>)^1/2	11.699

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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