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	hartrees
Energy at 0K	-233.556967
Energy at 298.15K	-233.567971
Nuclear repulsion energy	190.947140

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3675	3655	7.67
2	A	3023	3006	47.15
3	A	3019	3002	22.57
4	A	3013	2997	55.75
5	A	3007	2991	23.64
6	A	2986	2970	31.27
7	A	2954	2937	27.12
8	A	2947	2930	31.52
9	A	2938	2922	14.04
10	A	2874	2859	51.84
11	A	1478	1470	7.52
12	A	1469	1461	2.69
13	A	1461	1452	0.73
14	A	1456	1448	2.40
15	A	1450	1442	0.55
16	A	1390	1383	18.04
17	A	1373	1365	17.58
18	A	1361	1353	1.39
19	A	1347	1340	1.92
20	A	1330	1323	6.33
21	A	1285	1278	1.83
22	A	1212	1205	12.11
23	A	1156	1150	1.66
24	A	1119	1113	4.39
25	A	1079	1073	5.28
26	A	1010	1005	102.29
27	A	939	934	0.88
28	A	912	907	6.56
29	A	900	895	0.93
30	A	873	868	5.69
31	A	783	779	4.74
32	A	469	466	5.03
33	A	404	402	1.87
34	A	343	341	5.78
35	A	291	289	81.67
36	A	253	251	0.77
37	A	233	231	24.16
38	A	211	210	0.14
39	A	113	112	3.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.457	0.004	-0.346
C2	-0.789	-0.700	0.245
C3	1.736	-0.779	0.024
C4	0.544	1.479	0.107
O5	-2.037	-0.116	-0.162
H6	0.339	-0.011	-1.445
H7	1.685	-1.823	-0.324
H8	2.629	-0.317	-0.427
H9	1.890	-0.798	1.117
H10	-0.350	2.048	-0.196
H11	0.645	1.554	1.204
H12	1.416	1.982	-0.341
H13	-0.829	-1.743	-0.110
H14	-0.705	-0.734	1.353
H15	-2.109	0.746	0.281

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5483	1.5451	1.5451	2.5036	1.1053	2.2018	2.1973	2.1995	2.2019	2.2000	2.1983	2.1813	2.1861	2.7434
C2	1.5483		2.5367	2.5582	1.4368	2.1457	2.7765	3.5047	2.8194	2.8172	2.8383	3.5212	1.1026	1.1110	1.9582
C3	1.5451	2.5367		2.5541	3.8361	2.1678	1.1022	1.1014	1.1036	3.5196	2.8329	2.8029	2.7436	2.7798	4.1449
C4	1.5451	2.5582	2.5541		3.0466	2.1608	3.5197	2.8027	2.8310	1.1022	1.1044	1.1014	3.5085	2.8304	2.7583
O5	2.5036	1.4368	3.8361	3.0466		2.7024	4.0984	4.6780	4.1865	2.7443	3.4423	4.0447	2.0271	2.1101	0.9722
H6	1.1053	2.1457	2.1678	2.1608	2.7024		2.5200	2.5243	3.0963	2.5042	3.0918	2.5201	2.4782	3.0721	3.0893
H7	2.2018	2.7765	1.1022	3.5197	4.0984	2.5200		1.7800	1.7803	4.3747	3.8500	3.8144	2.5242	3.1160	4.6221
H8	2.1973	3.5047	1.1014	2.8027	4.6780	2.5243	1.7800		1.7780	3.8101	3.1780	2.6008	3.7532	3.8021	4.9072
H9	2.1995	2.8194	1.1036	2.8310	4.1865	3.0963	1.7803	1.7780		3.8520	2.6629	3.1743	3.1292	2.6066	4.3680
H10	2.2019	2.8172	3.5196	1.1022	2.7443	2.5042	4.3747	3.8101	3.8520		1.7869	1.7728	3.8213	3.2039	2.2397
H11	2.2000	2.8383	2.8329	1.1044	3.4423	3.0918	3.8500	3.1780	2.6629	1.7869		1.7788	3.8428	2.6610	3.0148
H12	2.1983	3.5212	2.8029	1.1014	4.0447	2.5201	3.8144	2.6008	3.1743	1.7728	1.7788		4.3547	3.8398	3.7867
H13	2.1813	1.1026	2.7436	3.5085	2.0271	2.4782	2.5242	3.7532	3.1292	3.8213	3.8428	4.3547		1.7812	2.8262
H14	2.1861	1.1110	2.7798	2.8304	2.1101	3.0721	3.1160	3.8021	2.6066	3.2039	2.6610	3.8398	1.7812		2.3052
H15	2.7434	1.9582	4.1449	2.7583	0.9722	3.0893	4.6221	4.9072	4.3680	2.2397	3.0148	3.7867	2.8262	2.3052

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.951	C1	C2	H13	109.597
C1	C2	H14	109.484	C1	C3	H7	111.453
C1	C3	H8	111.146	C1	C3	H9	111.182
C1	C4	H10	111.466	C1	C4	H11	111.182
C1	C4	H12	111.223	C2	C1	C3	110.174
C2	C1	C4	111.581	C2	C1	H6	106.723
C2	O5	H15	107.178	C3	C1	C4	111.483
C3	C1	H6	108.617	C4	C1	H6	108.080
O5	C2	H13	105.168	O5	C2	H14	111.185
H7	C3	H8	107.765	H7	C3	H9	107.631
H8	C3	H9	107.476	H10	C4	H11	108.155
H10	C4	H12	107.125	H11	C4	H12	107.496
H13	C2	H14	107.159

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

using model chemistry: BLYP/6-31G(2df,p)

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	0.084
2	C	-0.059
3	C	-0.352
4	C	-0.358
5	O	-0.376
6	H	0.061
7	H	0.098
8	H	0.098
9	H	0.098
10	H	0.091
11	H	0.095
12	H	0.101
13	H	0.089
14	H	0.066
15	H	0.263

	x	y	z	Total
	1.017	0.706	0.725	1.435
CHELPG
AIM
ESP

	x	y	z
x	8.026	-0.191	-0.028
y	-0.191	7.818	0.049
z	-0.028	0.049	6.697

<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(2df,p)

States and conformations

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