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	hartrees
Energy at 0K	-233.472279
Energy at 298.15K	-233.483444
Nuclear repulsion energy	192.450328

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3687	3516	6.70
2	A	3148	3002	43.92
3	A	3146	3000	44.02
4	A	3142	2997	22.72
5	A	3134	2989	34.77
6	A	3129	2984	25.24
7	A	3065	2923	20.96
8	A	3053	2911	22.58
9	A	3046	2905	28.93
10	A	3010	2871	49.70
11	A	1554	1482	18.76
12	A	1545	1473	7.46
13	A	1540	1468	0.26
14	A	1534	1463	6.00
15	A	1528	1457	0.97
16	A	1458	1390	12.04
17	A	1437	1371	12.41
18	A	1418	1352	8.72
19	A	1405	1340	2.92
20	A	1378	1314	12.23
21	A	1350	1287	0.28
22	A	1263	1204	11.59
23	A	1225	1169	1.53
24	A	1179	1124	4.23
25	A	1122	1070	8.42
26	A	1045	996	98.89
27	A	995	949	0.48
28	A	963	918	22.91
29	A	951	907	2.12
30	A	916	874	12.62
31	A	832	793	10.36
32	A	486	464	7.63
33	A	420	401	2.35
34	A	352	335	10.25
35	A	295	281	126.11
36	A	253	241	6.23
37	A	235	225	52.56
38	A	216	206	0.50
39	A	113	108	4.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.455	0.004	-0.350
C2	-0.758	-0.720	0.236
C3	1.738	-0.740	0.029
C4	0.502	1.464	0.107
O5	-2.017	-0.124	-0.153
H6	0.342	-0.013	-1.441
H7	1.713	-1.779	-0.314
H8	2.615	-0.260	-0.416
H9	1.878	-0.747	1.116
H10	-0.394	2.008	-0.209
H11	0.583	1.529	1.199
H12	1.365	1.982	-0.322
H13	-0.804	-1.744	-0.139
H14	-0.666	-0.765	1.332
H15	-2.128	0.737	0.288

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5290	1.5304	1.5306	2.4832	1.0976	2.1822	2.1764	2.1766	2.1811	2.1773	2.1777	2.1645	2.1627	2.7600
C2	1.5290		2.5044	2.5247	1.4464	2.1266	2.7435	3.4653	2.7793	2.7879	2.7899	3.4812	1.0914	1.1011	2.0012
C3	1.5304	2.5044		2.5278	3.8095	2.1536	1.0947	1.0937	1.0963	3.4860	2.8018	2.7699	2.7384	2.7349	4.1469
C4	1.5306	2.5247	2.5278		2.9894	2.1457	3.4872	2.7762	2.7929	1.0949	1.0971	1.0938	3.4725	2.7993	2.7349
O5	2.4832	1.4464	3.8095	2.9894		2.6902	4.0835	4.6408	4.1439	2.6802	3.3648	3.9877	2.0236	2.1076	0.9742
H6	1.0976	2.1266	2.1536	2.1457	2.6902		2.5037	2.5050	3.0723	2.4790	3.0671	2.5060	2.4508	3.0455	3.1073
H7	2.1822	2.7435	1.0947	3.4872	4.0835	2.5037		1.7695	1.7715	4.3349	3.8090	3.7776	2.5231	3.0654	4.6311
H8	2.1764	3.4653	1.0937	2.7762	4.6408	2.5050	1.7695		1.7682	3.7732	3.1521	2.5688	3.7370	3.7515	4.8972
H9	2.1766	2.7793	1.0963	2.7929	4.1439	3.0723	1.7715	1.7682		3.8090	2.6199	3.1274	3.1248	2.5537	4.3522
H10	2.1811	2.7879	3.4860	1.0949	2.6802	2.4790	4.3349	3.7732	3.8090		1.7795	1.7625	3.7750	3.1843	2.2065
H11	2.1773	2.7899	2.8018	1.0971	3.3648	3.0671	3.8090	3.1521	2.6199	1.7795		1.7692	3.7982	2.6156	2.9679
H12	2.1777	3.4812	2.7699	1.0938	3.9877	2.5060	3.7776	2.5688	3.1274	1.7625	1.7692		4.3154	3.7960	3.7579
H13	2.1645	1.0914	2.7384	3.4725	2.0236	2.4508	2.5231	3.7370	3.1248	3.7750	3.7982	4.3154		1.7724	2.8448
H14	2.1627	1.1011	2.7349	2.7993	2.1076	3.0455	3.0654	3.7515	2.5537	3.1843	2.6156	3.7960	1.7724		2.3423
H15	2.7600	2.0012	4.1469	2.7349	0.9742	3.1073	4.6311	4.8972	4.3522	2.2065	2.9679	3.7579	2.8448	2.3423

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.115	C1	C2	H13	110.268
C1	C2	H14	109.558	C1	C3	H7	111.376
C1	C3	H8	110.976	C1	C3	H9	110.837
C1	C4	H10	111.268	C1	C4	H11	110.832
C1	C4	H12	111.064	C2	C1	C3	109.888
C2	C1	C4	111.215	C2	C1	H6	106.975
C2	O5	H15	110.003	C3	C1	C4	111.345
C3	C1	H6	108.950	C4	C1	H6	108.331
O5	C2	H13	104.901	O5	C2	H14	110.923
H7	C3	H8	107.913	H7	C3	H9	107.900
H8	C3	H9	107.687	H10	C4	H11	108.547
H10	C4	H12	107.273	H11	C4	H12	107.705
H13	C2	H14	107.873

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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Number	Element	Mulliken
1	C	-0.162
2	C	-0.051
3	C	-0.453
4	C	-0.464
5	O	-0.620
6	H	0.168
7	H	0.154
8	H	0.156
9	H	0.148
10	H	0.144
11	H	0.147
12	H	0.161
13	H	0.172
14	H	0.133
15	H	0.366

	x	y	z	Total
	1.504	0.858	1.065	2.033
CHELPG
AIM
ESP

	x	y	z
x	7.181	-0.252	0.035
y	-0.252	7.091	0.101
z	0.035	0.101	6.184

<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-)