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	hartrees
Energy at 0K	-233.643278
Energy at 298.15K	-233.654576
HF Energy	-233.643278
Nuclear repulsion energy	193.903000

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3902	3727	32.73
2	A	3124	2984	24.56
3	A	3120	2980	20.41
4	A	3114	2974	52.52
5	A	3107	2968	11.29
6	A	3100	2961	19.86
7	A	3057	2920	19.29
8	A	3042	2906	16.38
9	A	3036	2900	18.42
10	A	3010	2875	39.41
11	A	1520	1452	14.59
12	A	1509	1441	4.03
13	A	1508	1440	1.65
14	A	1498	1431	4.15
15	A	1489	1422	1.17
16	A	1431	1367	25.91
17	A	1414	1350	2.27
18	A	1404	1341	15.94
19	A	1393	1330	6.42
20	A	1368	1307	5.21
21	A	1327	1268	0.36
22	A	1252	1196	12.36
23	A	1204	1150	0.19
24	A	1167	1115	0.82
25	A	1128	1077	8.91
26	A	1113	1063	125.59
27	A	976	932	0.15
28	A	959	916	4.90
29	A	927	885	0.58
30	A	906	865	7.94
31	A	832	795	6.35
32	A	498	475	6.87
33	A	423	404	0.75
34	A	362	345	7.82
35	A	304	291	95.08
36	A	270	258	2.43
37	A	251	240	19.18
38	A	225	215	6.45
39	A	125	119	2.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.448	0.004	-0.355
C2	-0.765	-0.704	0.230
C3	1.717	-0.745	0.033
C4	0.508	1.455	0.105
O5	-1.992	-0.119	-0.154
H6	0.338	-0.014	-1.443
H7	1.683	-1.783	-0.302
H8	2.597	-0.277	-0.407
H9	1.847	-0.745	1.118
H10	-0.375	2.012	-0.210
H11	0.582	1.510	1.194
H12	1.380	1.959	-0.314
H13	-0.790	-1.735	-0.126
H14	-0.668	-0.738	1.324
H15	-2.110	0.706	0.319

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5223	1.5240	1.5236	2.4520	1.0931	2.1728	2.1675	2.1655	2.1751	2.1651	2.1658	2.1474	2.1481	2.7370
C2	1.5223		2.4905	2.5103	1.4130	2.1201	2.7278	3.4487	2.7595	2.7793	2.7656	3.4626	1.0908	1.0981	1.9507
C3	1.5240	2.4905		2.5117	3.7666	2.1483	1.0908	1.0899	1.0924	3.4698	2.7791	2.7471	2.7003	2.7114	4.1029
C4	1.5236	2.5103	2.5117		2.9662	2.1403	3.4685	2.7611	2.7681	1.0908	1.0934	1.0900	3.4522	2.7709	2.7315
O5	2.4520	1.4130	3.7666	2.9662		2.6654	4.0373	4.5989	4.0932	2.6757	3.3318	3.9641	2.0144	2.0789	0.9585
H6	1.0931	2.1201	2.1483	2.1403	2.6654		2.4983	2.4984	3.0610	2.4761	3.0553	2.4999	2.4438	3.0314	3.1010
H7	2.1728	2.7278	1.0908	3.4685	4.0373	2.4983		1.7649	1.7659	4.3181	3.7808	3.7540	2.4801	3.0429	4.5790
H8	2.1675	3.4487	1.0899	2.7611	4.5989	2.4984	1.7649		1.7629	3.7563	3.1332	2.5470	3.6985	3.7237	4.8627
H9	2.1655	2.7595	1.0924	2.7681	4.0932	3.0610	1.7659	1.7629		3.7824	2.5873	3.0952	3.0795	2.5234	4.2900
H10	2.1751	2.7793	3.4698	1.0908	2.6757	2.4761	4.3181	3.7563	3.7824		1.7723	1.7589	3.7709	3.1622	2.2347
H11	2.1651	2.7656	2.7791	1.0934	3.3318	3.0553	3.7808	3.1332	2.5873	1.7723		1.7638	3.7627	2.5753	2.9426
H12	2.1658	3.4626	2.7471	1.0900	3.9641	2.4999	3.7540	2.5470	3.0952	1.7589	1.7638		4.2883	3.7609	3.7612
H13	2.1474	1.0908	2.7003	3.4522	2.0144	2.4438	2.4801	3.6985	3.0795	3.7709	3.7627	4.2883		1.7636	2.8105
H14	2.1481	1.0981	2.7114	2.7709	2.0789	3.0314	3.0429	3.7237	2.5234	3.1622	2.5753	3.7609	1.7636		2.2746
H15	2.7370	1.9507	4.1029	2.7315	0.9585	3.1010	4.5790	4.8627	4.2900	2.2347	2.9426	3.7612	2.8105	2.2746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.251	C1	C2	H13	109.414
C1	C2	H14	109.049	C1	C3	H7	111.315
C1	C3	H8	110.953	C1	C3	H9	110.640
C1	C4	H10	111.532	C1	C4	H11	110.576
C1	C4	H12	110.836	C2	C1	C3	109.679
C2	C1	C4	111.007	C2	C1	H6	107.171
C2	O5	H15	109.184	C3	C1	C4	111.008
C3	C1	H6	109.234	C4	C1	H6	108.643
O5	C2	H13	106.420	O5	C2	H14	111.150
H7	C3	H8	108.064	H7	C3	H9	107.964
H8	C3	H9	107.767	H10	C4	H11	108.470
H10	C4	H12	107.516	H11	C4	H12	107.769
H13	C2	H14	107.357

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

using model chemistry: M06-2X/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	-0.131
2	C	-0.066
3	C	-0.378
4	C	-0.401
5	O	-0.387
6	H	0.159
7	H	0.121
8	H	0.124
9	H	0.117
10	H	0.116
11	H	0.126
12	H	0.127
13	H	0.125
14	H	0.101
15	H	0.247

	x	y	z	Total
	1.218	0.721	0.779	1.615
CHELPG
AIM
ESP

	x	y	z
x	8.325	-0.198	-0.005
y	-0.198	8.174	0.021
z	-0.005	0.021	7.103

<r²>	143.750
(<r²>)^1/2	11.990

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

using model chemistry: M06-2X/cc-pVTZ

States and conformations

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