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	hartrees
Energy at 0K	-233.637880
Energy at 298.15K	-233.648870
Nuclear repulsion energy	191.091431

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3679	3668	13.30
2	A	3012	3003	47.61
3	A	3008	2999	31.69
4	A	3003	2994	61.87
5	A	2997	2988	22.90
6	A	2990	2981	23.97
7	A	2951	2942	34.13
8	A	2944	2935	33.42
9	A	2936	2927	9.86
10	A	2889	2880	46.84
11	A	1480	1476	11.46
12	A	1472	1467	4.14
13	A	1465	1461	0.89
14	A	1461	1456	2.51
15	A	1454	1450	0.67
16	A	1391	1387	12.85
17	A	1368	1364	16.89
18	A	1365	1361	2.73
19	A	1343	1339	2.15
20	A	1332	1328	8.20
21	A	1290	1286	0.24
22	A	1210	1207	14.16
23	A	1156	1153	1.80
24	A	1116	1112	5.38
25	A	1074	1070	8.93
26	A	988	985	103.95
27	A	938	935	2.75
28	A	915	912	5.61
29	A	899	896	4.63
30	A	874	872	6.15
31	A	781	779	5.20
32	A	470	468	4.07
33	A	407	406	0.74
34	A	344	343	1.20
35	A	264	263	50.69
36	A	248	247	12.20
37	A	227	226	52.69
38	A	212	211	0.10
39	A	117	116	3.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.456	0.005	-0.342
C2	-0.788	-0.689	0.254
C3	1.727	-0.789	0.020
C4	0.563	1.476	0.107
O5	-2.042	-0.113	-0.170
H6	0.333	-0.012	-1.435
H7	1.666	-1.827	-0.332
H8	2.618	-0.335	-0.432
H9	1.885	-0.813	1.108
H10	-0.322	2.054	-0.190
H11	0.672	1.550	1.199
H12	1.434	1.965	-0.347
H13	-0.826	-1.732	-0.084
H14	-0.717	-0.700	1.356
H15	-2.148	0.741	0.279

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5435	1.5427	1.5416	2.5067	1.1007	2.1962	2.1908	2.1941	2.1972	2.1924	2.1905	2.1739	2.1803	2.7761
C2	1.5435		2.5284	2.5559	1.4434	2.1375	2.7682	3.4923	2.8088	2.8173	2.8348	3.5128	1.0971	1.1048	1.9735
C3	1.5427	2.5284		2.5491	3.8347	2.1602	1.0978	1.0971	1.0993	3.5118	2.8243	2.7942	2.7240	2.7868	4.1749
C4	1.5416	2.5559	2.5491		3.0641	2.1554	3.5106	2.7923	2.8273	1.0978	1.1000	1.0972	3.5009	2.8165	2.8138
O5	2.5067	1.4434	3.8347	3.0641		2.6939	4.0887	4.6730	4.1887	2.7672	3.4650	4.0541	2.0262	2.1047	0.9712
H6	1.1007	2.1375	2.1602	2.1554	2.6939		2.5077	2.5160	3.0851	2.5005	3.0812	2.5109	2.4755	3.0609	3.1090
H7	2.1962	2.7682	1.0978	3.5106	4.0887	2.5077		1.7726	1.7747	4.3637	3.8392	3.7995	2.5064	3.1304	4.6389
H8	2.1908	3.4923	1.0971	2.7923	4.6730	2.5160	1.7726		1.7714	3.7967	3.1626	2.5886	3.7326	3.8013	4.9376
H9	2.1941	2.8088	1.0993	2.8273	4.1887	3.0851	1.7747	1.7714		3.8444	2.6582	3.1686	3.1006	2.6157	4.4008
H10	2.1972	2.8173	3.5118	1.0978	2.7672	2.5005	4.3637	3.7967	3.8444		1.7805	1.7656	3.8209	3.1827	2.2972
H11	2.1924	2.8348	2.8243	1.1000	3.4650	3.0812	3.8392	3.1626	2.6582	1.7805		1.7726	3.8289	2.6485	3.0742
H12	2.1905	3.5128	2.7942	1.0972	4.0541	2.5109	3.7995	2.5886	3.1686	1.7656	1.7726		4.3408	3.8244	3.8367
H13	2.1739	1.0971	2.7240	3.5009	2.0262	2.4755	2.5064	3.7326	3.1006	3.8209	3.8289	4.3408		1.7753	2.8275
H14	2.1803	1.1048	2.7868	2.8165	2.1047	3.0609	3.1304	3.8013	2.6157	3.1827	2.6485	3.8244	1.7753		2.2988
H15	2.7761	1.9735	4.1749	2.8138	0.9712	3.1090	4.6389	4.9376	4.4008	2.2972	3.0742	3.8367	2.8275	2.2988

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	114.071	C1	C2	H13	109.664
C1	C2	H14	109.714	C1	C3	H7	111.441
C1	C3	H8	111.056	C1	C3	H9	111.185
C1	C4	H10	111.599	C1	C4	H11	111.081
C1	C4	H12	111.095	C2	C1	C3	110.017
C2	C1	C4	111.877	C2	C1	H6	106.672
C2	O5	H15	108.034	C3	C1	C4	111.471
C3	C1	H6	108.456	C4	C1	H6	108.155
O5	C2	H13	104.975	O5	C2	H14	110.666
H7	C3	H8	107.716	H7	C3	H9	107.751
H8	C3	H9	107.510	H10	C4	H11	108.213
H10	C4	H12	107.105	H11	C4	H12	107.558
H13	C2	H14	107.458

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

using model chemistry: BLYP/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	0.013
2	C	0.025
3	C	-0.283
4	C	-0.291
5	O	-0.338
6	H	0.068
7	H	0.085
8	H	0.087
9	H	0.076
10	H	0.074
11	H	0.078
12	H	0.089
13	H	0.083
14	H	0.043
15	H	0.191

	x	y	z	Total
	1.082	0.683	0.780	1.499
CHELPG
AIM
ESP

	x	y	z
x	9.000	-0.214	-0.036
y	-0.214	8.762	0.014
z	-0.036	0.014	7.533

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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