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	hartrees
Energy at 0K	-232.233211
Energy at 298.15K	-232.244728
HF Energy	-232.233211
Nuclear repulsion energy	193.806386

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4175	3793	42.98
2	A	3237	2941	76.43
3	A	3227	2932	82.13
4	A	3222	2927	25.91
5	A	3216	2922	65.53
6	A	3209	2916	17.92
7	A	3167	2878	30.36
8	A	3159	2870	24.40
9	A	3151	2863	34.26
10	A	3133	2847	39.69
11	A	1639	1489	8.71
12	A	1631	1482	4.68
13	A	1624	1476	6.55
14	A	1614	1467	3.87
15	A	1607	1460	1.00
16	A	1562	1419	29.43
17	A	1543	1402	1.48
18	A	1533	1393	9.63
19	A	1506	1368	7.39
20	A	1482	1346	7.83
21	A	1444	1312	1.30
22	A	1344	1222	17.77
23	A	1290	1173	0.67
24	A	1246	1132	4.73
25	A	1197	1088	63.41
26	A	1176	1068	86.88
27	A	1037	943	0.64
28	A	1016	923	7.51
29	A	1001	910	0.46
30	A	975	886	4.84
31	A	863	784	6.19
32	A	524	476	6.80
33	A	447	406	0.62
34	A	382	347	3.64
35	A	303	276	122.45
36	A	283	257	1.84
37	A	257	233	26.99
38	A	229	208	2.34
39	A	123	112	4.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.444	0.004	-0.344
C2	-0.787	-0.684	0.240
C3	1.702	-0.783	0.026
C4	0.558	1.461	0.106
O5	-2.003	-0.106	-0.158
H6	0.335	-0.010	-1.425
H7	1.641	-1.810	-0.320
H8	2.584	-0.337	-0.419
H9	1.850	-0.803	1.102
H10	-0.293	2.050	-0.218
H11	0.627	1.531	1.189
H12	1.444	1.926	-0.310
H13	-0.824	-1.710	-0.101
H14	-0.715	-0.705	1.328
H15	-2.119	0.729	0.260

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5271	1.5288	1.5290	2.4574	1.0868	2.1731	2.1679	2.1722	2.1790	2.1716	2.1667	2.1462	2.1542	2.7317
C2	1.5271		2.5003	2.5350	1.4041	2.1187	2.7346	3.4529	2.7772	2.8160	2.7941	3.4777	1.0822	1.0897	1.9415
C3	1.5288	2.5003		2.5203	3.7710	2.1383	1.0852	1.0845	1.0867	3.4742	2.8042	2.7422	2.6932	2.7458	4.1157
C4	1.5290	2.5350	2.5203		3.0136	2.1347	3.4719	2.7593	2.7906	1.0849	1.0875	1.0845	3.4650	2.7931	2.7790
O5	2.4574	1.4041	3.7710	3.0136		2.6615	4.0263	4.6007	4.1138	2.7523	3.3783	4.0045	1.9924	2.0558	0.9407
H6	1.0868	2.1187	2.1383	2.1347	2.6615		2.4838	2.4856	3.0518	2.4690	3.0486	2.4939	2.4475	3.0271	3.0674
H7	2.1731	2.7346	1.0852	3.4719	4.0263	2.4838		1.7523	1.7551	4.3191	3.8037	3.7413	2.4763	3.0795	4.5737
H8	2.1679	3.4529	1.0845	2.7593	4.6007	2.4856	1.7523		1.7523	3.7442	3.1471	2.5359	3.6880	3.7508	4.8699
H9	2.1722	2.7772	1.0867	2.7906	4.1138	3.0518	1.7551	1.7523		3.8052	2.6364	3.0997	3.0690	2.5765	4.3368
H10	2.1790	2.8160	3.4742	1.0849	2.7523	2.4690	4.3191	3.7442	3.8052		1.7600	1.7446	3.7996	3.1872	2.3037
H11	2.1716	2.7941	2.8042	1.0875	3.3783	3.0486	3.8037	3.1471	2.6364	1.7600		1.7528	3.7782	2.6115	3.0078
H12	2.1667	3.4777	2.7422	1.0845	4.0045	2.4939	3.7413	2.5359	3.0997	1.7446	1.7528		4.2907	3.7771	3.8019
H13	2.1462	1.0822	2.6932	3.4650	1.9924	2.4475	2.4763	3.6880	3.0690	3.7996	3.7782	4.2907		1.7497	2.7853
H14	2.1542	1.0897	2.7458	2.7931	2.0558	3.0271	3.0795	3.7508	2.5765	3.1872	2.6115	3.7771	1.7497		2.2730
H15	2.7317	1.9415	4.1157	2.7790	0.9407	3.0674	4.5737	4.8699	4.3368	2.3037	3.0078	3.8019	2.7853	2.2730

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.862	C1	C2	H13	109.496
C1	C2	H14	109.681	C1	C3	H7	111.346
C1	C3	H8	110.965	C1	C3	H9	111.180
C1	C4	H10	111.824	C1	C4	H11	111.069
C1	C4	H12	110.852	C2	C1	C3	109.804
C2	C1	C4	112.091	C2	C1	H6	107.088
C2	O5	H15	110.220	C3	C1	C4	111.014
C3	C1	H6	108.493	C4	C1	H6	108.195
O5	C2	H13	105.793	O5	C2	H14	110.406
H7	C3	H8	107.736	H7	C3	H9	107.824
H8	C3	H9	107.623	H10	C4	H11	108.227
H10	C4	H12	107.065	H11	C4	H12	107.613
H13	C2	H14	107.340

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

using model chemistry: HF/TZVP

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	0.080
2	C	-0.000
3	C	-0.302
4	C	-0.336
5	O	-0.433
6	H	0.072
7	H	0.089
8	H	0.092
9	H	0.073
10	H	0.087
11	H	0.075
12	H	0.092
13	H	0.080
14	H	0.060
15	H	0.271

	x	y	z	Total
	1.342	0.774	0.941	1.813
CHELPG
AIM
ESP

	x	y	z
x	7.631	-0.176	-0.004
y	-0.176	7.559	0.031
z	-0.004	0.031	6.726

<r²>	144.724
(<r²>)^1/2	12.030

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

using model chemistry: HF/TZVP

States and conformations

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