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	hartrees
Energy at 0K	-233.647174
Energy at 298.15K	-233.658423
HF Energy	-233.647174
Nuclear repulsion energy	193.842918

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3891	3719	33.57
2	A	3124	2985	23.92
3	A	3118	2980	21.51
4	A	3113	2975	50.24
5	A	3107	2969	11.45
6	A	3103	2966	14.90
7	A	3056	2920	19.50
8	A	3042	2907	15.79
9	A	3037	2903	18.13
10	A	3012	2878	36.36
11	A	1520	1452	14.91
12	A	1508	1442	5.54
13	A	1506	1439	0.35
14	A	1498	1432	3.92
15	A	1488	1422	1.08
16	A	1431	1368	26.71
17	A	1413	1351	2.57
18	A	1403	1341	13.35
19	A	1388	1327	4.09
20	A	1365	1304	6.20
21	A	1326	1268	0.26
22	A	1249	1194	12.44
23	A	1203	1150	0.24
24	A	1167	1115	0.75
25	A	1125	1075	3.52
26	A	1110	1061	133.97
27	A	975	932	0.08
28	A	958	916	5.13
29	A	926	885	0.66
30	A	906	866	7.94
31	A	831	794	6.50
32	A	497	475	5.43
33	A	423	404	0.84
34	A	361	345	2.63
35	A	281	269	74.51
36	A	271	259	1.25
37	A	246	235	30.96
38	A	221	211	17.93
39	A	120	115	3.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.448	0.004	-0.355
C2	-0.767	-0.699	0.234
C3	1.713	-0.753	0.031
C4	0.519	1.455	0.105
O5	-1.996	-0.117	-0.156
H6	0.336	-0.013	-1.442
H7	1.672	-1.790	-0.303
H8	2.594	-0.289	-0.411
H9	1.845	-0.753	1.116
H10	-0.359	2.020	-0.208
H11	0.595	1.508	1.195
H12	1.395	1.950	-0.314
H13	-0.793	-1.732	-0.113
H14	-0.673	-0.722	1.328
H15	-2.118	0.714	0.305

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5225	1.5238	1.5235	2.4550	1.0931	2.1727	2.1667	2.1652	2.1763	2.1648	2.1649	2.1477	2.1485	2.7434
C2	1.5225		2.4887	2.5117	1.4139	2.1210	2.7257	3.4471	2.7573	2.7845	2.7656	3.4631	1.0907	1.0977	1.9561
C3	1.5238	2.4887		2.5105	3.7671	2.1479	1.0908	1.0898	1.0923	3.4696	2.7776	2.7437	2.6938	2.7153	4.1114
C4	1.5235	2.5117	2.5105		2.9776	2.1410	3.4677	2.7590	2.7661	1.0907	1.0934	1.0900	3.4533	2.7666	2.7470
O5	2.4550	1.4139	3.7671	2.9776		2.6656	4.0338	4.6002	4.0952	2.6927	3.3435	3.9748	2.0141	2.0773	0.9585
H6	1.0931	2.1210	2.1479	2.1410	2.6656		2.4980	2.4974	3.0605	2.4779	3.0556	2.5002	2.4488	3.0323	3.0997
H7	2.1727	2.7257	1.0908	3.4677	4.0338	2.4980		1.7650	1.7660	4.3188	3.7793	3.7510	2.4725	3.0495	4.5834
H8	2.1667	3.4471	1.0898	2.7590	4.6002	2.4974	1.7650		1.7628	3.7542	3.1314	2.5423	3.6934	3.7263	4.8709
H9	2.1652	2.7573	1.0923	2.7661	4.0952	3.0605	1.7660	1.7628		3.7815	2.5848	3.0909	3.0701	2.5270	4.3030
H10	2.1763	2.7845	3.4696	1.0907	2.6927	2.4779	4.3188	3.7542	3.7815		1.7724	1.7585	3.7783	3.1586	2.2504
H11	2.1648	2.7656	2.7776	1.0934	3.3435	3.0556	3.7793	3.1314	2.5848	1.7724		1.7637	3.7599	2.5690	2.9639
H12	2.1649	3.4631	2.7437	1.0900	3.9748	2.5002	3.7510	2.5423	3.0909	1.7585	1.7637		4.2881	3.7567	3.7755
H13	2.1477	1.0907	2.6938	3.4533	2.0141	2.4488	2.4725	3.6934	3.0701	3.7783	3.7599	4.2881		1.7637	2.8136
H14	2.1485	1.0977	2.7153	2.7666	2.0773	3.0323	3.0495	3.7263	2.5270	3.1586	2.5690	3.7567	1.7637		2.2796
H15	2.7434	1.9561	4.1114	2.7470	0.9585	3.0997	4.5834	4.8709	4.3030	2.2504	2.9639	3.7755	2.8136	2.2796

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.395	C1	C2	H13	109.437
C1	C2	H14	109.088	C1	C3	H7	111.327
C1	C3	H8	110.909	C1	C3	H9	110.630
C1	C4	H10	111.635	C1	C4	H11	110.555
C1	C4	H12	110.763	C2	C1	C3	109.568
C2	C1	C4	111.089	C2	C1	H6	107.229
C2	O5	H15	109.578	C3	C1	C4	110.940
C3	C1	H6	109.222	C4	C1	H6	108.699
O5	C2	H13	106.343	O5	C2	H14	110.974
H7	C3	H8	108.080	H7	C3	H9	107.985
H8	C3	H9	107.774	H10	C4	H11	108.487
H10	C4	H12	107.492	H11	C4	H12	107.766
H13	C2	H14	107.398

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

using model chemistry: M06-2X/aug-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	0.355
2	C	-0.447
3	C	-1.006
4	C	-0.951
5	O	-0.679
6	H	0.503
7	H	0.207
8	H	0.204
9	H	0.268
10	H	0.199
11	H	0.258
12	H	0.204
13	H	0.361
14	H	0.294
15	H	0.230

	x	y	z	Total
	1.364	0.745	0.734	1.719
CHELPG
AIM
ESP

	x	y	z
x	8.855	-0.201	0.027
y	-0.201	8.540	-0.017
z	0.027	-0.017	7.465

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

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

States and conformations

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