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	hartrees
Energy at 0K	-233.419413
Energy at 298.15K	-233.430481
Nuclear repulsion energy	192.048466

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3727	3693	13.66
2	A	3038	3011	39.96
3	A	3034	3007	22.02
4	A	3027	2999	53.25
5	A	3020	2992	27.07
6	A	3006	2979	29.43
7	A	2960	2933	33.56
8	A	2954	2927	21.00
9	A	2950	2923	17.01
10	A	2882	2856	57.56
11	A	1467	1453	15.20
12	A	1456	1443	6.31
13	A	1448	1435	0.56
14	A	1443	1430	5.11
15	A	1437	1424	0.92
16	A	1377	1365	31.39
17	A	1363	1351	7.17
18	A	1350	1338	9.27
19	A	1339	1327	4.18
20	A	1320	1308	2.44
21	A	1275	1263	0.18
22	A	1207	1196	13.07
23	A	1158	1147	1.01
24	A	1122	1112	2.05
25	A	1087	1077	3.46
26	A	1035	1026	118.71
27	A	940	932	0.12
28	A	919	911	5.80
29	A	898	890	0.35
30	A	873	865	7.54
31	A	798	791	6.51
32	A	477	473	7.30
33	A	407	403	2.08
34	A	345	342	7.40
35	A	295	292	94.64
36	A	254	252	2.02
37	A	241	239	22.87
38	A	215	213	0.04
39	A	116	115	3.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.455	0.004	-0.348
C2	-0.778	-0.706	0.234
C3	1.730	-0.761	0.029
C4	0.524	1.469	0.105
O5	-2.022	-0.118	-0.154
H6	0.342	-0.011	-1.447
H7	1.688	-1.807	-0.314
H8	2.622	-0.296	-0.419
H9	1.876	-0.773	1.123
H10	-0.370	2.031	-0.209
H11	0.610	1.540	1.204
H12	1.395	1.981	-0.330
H13	-0.815	-1.743	-0.137
H14	-0.683	-0.755	1.340
H15	-2.078	0.742	0.293

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5378	1.5338	1.5340	2.4876	1.1056	2.1916	2.1884	2.1872	2.1927	2.1880	2.1891	2.1710	2.1727	2.7148
C2	1.5378		2.5172	2.5380	1.4290	2.1365	2.7562	3.4863	2.7999	2.8028	2.8127	3.5023	1.1018	1.1115	1.9464
C3	1.5338	2.5172		2.5360	3.8107	2.1605	1.1019	1.1009	1.1035	3.5020	2.8156	2.7859	2.7332	2.7459	4.1019
C4	1.5340	2.5380	2.5360		3.0104	2.1523	3.5017	2.7912	2.8083	1.1022	1.1044	1.1009	3.4881	2.8152	2.7076
O5	2.4876	1.4290	3.8107	3.0104		2.6970	4.0796	4.6544	4.1531	2.7107	3.3931	4.0142	2.0242	2.1045	0.9703
H6	1.1056	2.1365	2.1605	2.1523	2.6970		2.5141	2.5168	3.0882	2.4923	3.0830	2.5155	2.4613	3.0616	3.0745
H7	2.1916	2.7562	1.1019	3.5017	4.0796	2.5141		1.7790	1.7806	4.3567	3.8300	3.7998	2.5107	3.0766	4.5878
H8	2.1884	3.4863	1.1009	2.7912	4.6544	2.5168	1.7790		1.7778	3.7965	3.1706	2.5883	3.7398	3.7716	4.8651
H9	2.1872	2.7999	1.1035	2.8083	4.1531	3.0882	1.7806	1.7778		3.8315	2.6374	3.1506	3.1257	2.5679	4.3141
H10	2.1927	2.8028	3.5020	1.1022	2.7107	2.4923	4.3567	3.7965	3.8315		1.7885	1.7706	3.8012	3.2033	2.1977
H11	2.1880	2.8127	2.8156	1.1044	3.3931	3.0830	3.8300	3.1706	2.6374	1.7885		1.7791	3.8216	2.6372	2.9475
H12	2.1891	3.5023	2.7859	1.1009	4.0142	2.5155	3.7998	2.5883	3.1506	1.7706	1.7791		4.3356	3.8205	3.7399
H13	2.1710	1.1018	2.7332	3.4881	2.0242	2.4613	2.5107	3.7398	3.1257	3.8012	3.8216	4.3356		1.7817	2.8202
H14	2.1727	1.1115	2.7459	2.8152	2.1045	3.0616	3.0766	3.7716	2.5679	3.2033	2.6372	3.8205	1.7817		2.2983
H15	2.7148	1.9464	4.1019	2.7076	0.9703	3.0745	4.5878	4.8651	4.3141	2.1977	2.9475	3.7399	2.8202	2.2983

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.908	C1	C2	H13	109.562
C1	C2	H14	109.127	C1	C3	H7	111.458
C1	C3	H8	111.257	C1	C3	H9	111.013
C1	C4	H10	111.515	C1	C4	H11	111.009
C1	C4	H12	111.300	C2	C1	C3	110.071
C2	C1	C4	111.427	C2	C1	H6	106.706
C2	O5	H15	106.874	C3	C1	C4	111.511
C3	C1	H6	108.797	C4	C1	H6	108.158
O5	C2	H13	105.504	O5	C2	H14	111.257
H7	C3	H8	107.725	H7	C3	H9	107.691
H8	C3	H9	107.512	H10	C4	H11	108.300
H10	C4	H12	106.966	H11	C4	H12	107.560
H13	C2	H14	107.218

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

using model chemistry: PBEPBE/6-311G**

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	-0.252
2	C	-0.028
3	C	-0.318
4	C	-0.335
5	O	-0.361
6	H	0.135
7	H	0.121
8	H	0.123
9	H	0.115
10	H	0.108
11	H	0.116
12	H	0.128
13	H	0.121
14	H	0.099
15	H	0.228

	x	y	z	Total
	1.113	0.723	0.766	1.533
CHELPG
AIM
ESP

	x	y	z
x	8.401	-0.200	-0.037
y	-0.200	8.296	0.017
z	-0.037	0.017	7.153

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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