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	hartrees
Energy at 0K	-233.675247
Energy at 298.15K	-233.686468
Nuclear repulsion energy	193.521250

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3904	3735	23.57
2	A	3126	2991	42.59
3	A	3122	2987	22.37
4	A	3115	2981	63.25
5	A	3109	2974	21.79
6	A	3101	2967	24.89
7	A	3048	2916	32.12
8	A	3043	2911	12.51
9	A	3036	2905	25.53
10	A	2986	2857	52.24
11	A	1519	1453	15.87
12	A	1508	1442	6.76
13	A	1505	1440	0.46
14	A	1495	1431	5.37
15	A	1488	1424	0.91
16	A	1431	1369	29.69
17	A	1414	1353	3.56
18	A	1406	1345	18.81
19	A	1396	1336	2.66
20	A	1370	1310	2.80
21	A	1327	1269	0.22
22	A	1251	1197	13.64
23	A	1203	1151	0.60
24	A	1166	1116	1.29
25	A	1127	1078	1.25
26	A	1100	1053	131.42
27	A	975	933	0.12
28	A	956	914	5.59
29	A	929	889	0.58
30	A	905	866	7.71
31	A	826	791	6.89
32	A	494	473	7.43
33	A	417	399	1.63
34	A	354	339	5.80
35	A	295	283	101.28
36	A	261	249	1.70
37	A	246	235	27.69
38	A	221	211	0.46
39	A	118	113	3.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.450	0.004	-0.346
C2	-0.775	-0.701	0.231
C3	1.716	-0.759	0.030
C4	0.523	1.460	0.105
O5	-2.003	-0.115	-0.152
H6	0.340	-0.011	-1.437
H7	1.672	-1.797	-0.310
H8	2.601	-0.300	-0.416
H9	1.861	-0.769	1.115
H10	-0.356	2.025	-0.216
H11	0.598	1.530	1.196
H12	1.397	1.961	-0.318
H13	-0.811	-1.730	-0.133
H14	-0.685	-0.748	1.328
H15	-2.075	0.732	0.289

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5270	1.5249	1.5253	2.4638	1.0964	2.1769	2.1733	2.1730	2.1795	2.1738	2.1734	2.1544	2.1576	2.7033
C2	1.5270		2.5000	2.5235	1.4132	2.1219	2.7360	3.4611	2.7812	2.7938	2.7912	3.4786	1.0924	1.1013	1.9347
C3	1.5249	2.5000		2.5196	3.7786	2.1455	1.0931	1.0922	1.0947	3.4786	2.8007	2.7598	2.7116	2.7291	4.0813
C4	1.5253	2.5235	2.5196		2.9880	2.1382	3.4779	2.7719	2.7884	1.0932	1.0956	1.0923	3.4651	2.7976	2.7044
O5	2.4638	1.4132	3.7786	2.9880		2.6742	4.0450	4.6153	4.1187	2.7018	3.3602	3.9869	2.0072	2.0805	0.9575
H6	1.0964	2.1219	2.1455	2.1382	2.6742		2.4970	2.4973	3.0657	2.4738	3.0609	2.5006	2.4450	3.0391	3.0595
H7	2.1769	2.7360	1.0931	3.4779	4.0450	2.4970		1.7649	1.7668	4.3276	3.8059	3.7674	2.4902	3.0559	4.5599
H8	2.1733	3.4611	1.0922	2.7719	4.6153	2.4973	1.7649		1.7640	3.7664	3.1551	2.5628	3.7100	3.7468	4.8398
H9	2.1730	2.7812	1.0947	2.7884	4.1187	3.0657	1.7668	1.7640		3.8065	2.6236	3.1175	3.1014	2.5547	4.2923
H10	2.1795	2.7938	3.4786	1.0932	2.7018	2.4738	4.3276	3.7664	3.8065		1.7742	1.7565	3.7832	3.1906	2.2099
H11	2.1738	2.7912	2.8007	1.0956	3.3602	3.0609	3.8059	3.1551	2.6236	1.7742		1.7649	3.7915	2.6173	2.9336
H12	2.1734	3.4786	2.7598	1.0923	3.9869	2.5006	3.7674	2.5628	3.1175	1.7565	1.7649		4.3040	3.7917	3.7324
H13	2.1544	1.0924	2.7116	3.4651	2.0072	2.4450	2.4902	3.7100	3.1014	3.7832	3.7915	4.3040		1.7650	2.7990
H14	2.1576	1.1013	2.7291	2.7976	2.0805	3.0391	3.0559	3.7468	2.5547	3.1906	2.6173	3.7917	1.7650		2.2804
H15	2.7033	1.9347	4.0813	2.7044	0.9575	3.0595	4.5599	4.8398	4.2923	2.2099	2.9336	3.7324	2.7990	2.2804

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.796	C1	C2	H13	109.546
C1	C2	H14	109.282	C1	C3	H7	111.441
C1	C3	H8	111.206	C1	C3	H9	111.036
C1	C4	H10	111.619	C1	C4	H11	111.020
C1	C4	H12	111.182	C2	C1	C3	110.001
C2	C1	C4	111.533	C2	C1	H6	106.811
C2	O5	H15	107.842	C3	C1	C4	111.389
C3	C1	H6	108.764	C4	C1	H6	108.180
O5	C2	H13	105.754	O5	C2	H14	111.061
H7	C3	H8	107.723	H7	C3	H9	107.719
H8	C3	H9	107.535	H10	C4	H11	108.311
H10	C4	H12	106.971	H11	C4	H12	107.546
H13	C2	H14	107.138

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

using model chemistry: mPW1PW91/6-311G**

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	-0.273
2	C	0.004
3	C	-0.316
4	C	-0.335
5	O	-0.399
6	H	0.138
7	H	0.122
8	H	0.125
9	H	0.116
10	H	0.113
11	H	0.117
12	H	0.129
13	H	0.122
14	H	0.100
15	H	0.237

	x	y	z	Total
	1.177	0.738	0.825	1.616
CHELPG
AIM
ESP

	x	y	z
x	7.908	-0.193	-0.026
y	-0.193	7.853	0.027
z	-0.026	0.027	6.820

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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