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	hartrees
Energy at 0K	-233.662723
Energy at 298.15K	-233.674021
HF Energy	-233.662723
Nuclear repulsion energy	193.322414

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3926	3755	24.42
2	A	3125	2989	52.84
3	A	3122	2986	13.00
4	A	3112	2977	73.07
5	A	3105	2970	23.07
6	A	3100	2965	24.30
7	A	3053	2920	19.36
8	A	3039	2907	23.50
9	A	3031	2899	28.47
10	A	2981	2851	55.33
11	A	1522	1456	15.55
12	A	1510	1444	6.91
13	A	1506	1440	0.26
14	A	1499	1434	7.19
15	A	1488	1423	0.87
16	A	1436	1374	28.90
17	A	1421	1359	2.76
18	A	1412	1351	21.47
19	A	1402	1341	4.29
20	A	1370	1310	2.84
21	A	1334	1276	0.42
22	A	1257	1202	14.78
23	A	1205	1152	0.52
24	A	1168	1118	1.57
25	A	1131	1082	4.46
26	A	1107	1059	126.18
27	A	979	936	0.08
28	A	957	916	5.04
29	A	933	893	0.81
30	A	912	872	7.54
31	A	826	790	6.55
32	A	498	477	7.66
33	A	427	408	1.70
34	A	372	356	28.45
35	A	329	315	83.49
36	A	269	257	10.47
37	A	247	236	13.50
38	A	218	208	1.08
39	A	112	107	4.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.450	0.004	-0.349
C2	-0.776	-0.702	0.231
C3	1.720	-0.757	0.032
C4	0.521	1.462	0.104
O5	-2.001	-0.115	-0.156
H6	0.341	-0.012	-1.439
H7	1.679	-1.796	-0.308
H8	2.604	-0.292	-0.413
H9	1.860	-0.764	1.119
H10	-0.359	2.024	-0.219
H11	0.592	1.528	1.196
H12	1.398	1.960	-0.317
H13	-0.807	-1.732	-0.133
H14	-0.681	-0.746	1.328
H15	-2.109	0.704	0.325

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5290	1.5289	1.5285	2.4617	1.0960	2.1796	2.1751	2.1754	2.1806	2.1752	2.1739	2.1541	2.1570	2.7376
C2	1.5290		2.5051	2.5256	1.4125	2.1244	2.7419	3.4653	2.7823	2.7941	2.7883	3.4800	1.0933	1.1016	1.9396
C3	1.5289	2.5051		2.5231	3.7813	2.1502	1.0939	1.0930	1.0955	3.4820	2.8014	2.7581	2.7139	2.7286	4.1091
C4	1.5285	2.5256	2.5231		2.9855	2.1422	3.4818	2.7720	2.7888	1.0936	1.0963	1.0930	3.4670	2.7953	2.7455
O5	2.4617	1.4125	3.7813	2.9855		2.6725	4.0492	4.6158	4.1177	2.6970	3.3543	3.9852	2.0110	2.0838	0.9561
H6	1.0960	2.1244	2.1502	2.1422	2.6725		2.5003	2.5009	3.0688	2.4756	3.0632	2.5034	2.4459	3.0395	3.1032
H7	2.1796	2.7419	1.0939	3.4818	4.0492	2.5003		1.7679	1.7700	4.3310	3.8068	3.7661	2.4932	3.0579	4.5830
H8	2.1751	3.4653	1.0930	2.7720	4.6158	2.5009	1.7679		1.7671	3.7666	3.1545	2.5568	3.7128	3.7453	4.8734
H9	2.1754	2.7823	1.0955	2.7888	4.1177	3.0688	1.7700	1.7671		3.8068	2.6206	3.1140	3.1006	2.5496	4.3056
H10	2.1806	2.7941	3.4820	1.0936	2.6970	2.4756	4.3310	3.7666	3.8068		1.7762	1.7612	3.7840	3.1887	2.2580
H11	2.1752	2.7883	2.8014	1.0963	3.3543	3.0632	3.8068	3.1545	2.6206	1.7762		1.7681	3.7883	2.6090	2.9549
H12	2.1739	3.4800	2.7581	1.0930	3.9852	2.5034	3.7661	2.5568	3.1140	1.7612	1.7681		4.3041	3.7877	3.7796
H13	2.1541	1.0933	2.7139	3.4670	2.0110	2.4459	2.4932	3.7128	3.1006	3.7840	3.7883	4.3041		1.7668	2.8005
H14	2.1570	1.1016	2.7286	2.7953	2.0838	3.0395	3.0579	3.7453	2.5496	3.1887	2.6090	3.7877	1.7668		2.2683
H15	2.7376	1.9396	4.1091	2.7455	0.9561	3.1032	4.5830	4.8734	4.3056	2.2580	2.9549	3.7796	2.8005	2.2683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.570	C1	C2	H13	109.336
C1	C2	H14	109.078	C1	C3	H7	111.323
C1	C3	H8	111.020	C1	C3	H9	110.889
C1	C4	H10	111.455	C1	C4	H11	110.856
C1	C4	H12	110.953	C2	C1	C3	110.015
C2	C1	C4	111.386	C2	C1	H6	106.897
C2	O5	H15	108.403	C3	C1	C4	111.226
C3	C1	H6	108.883	C4	C1	H6	108.290
O5	C2	H13	106.048	O5	C2	H14	111.360
H7	C3	H8	107.876	H7	C3	H9	107.881
H8	C3	H9	107.697	H10	C4	H11	108.397
H10	C4	H12	107.302	H11	C4	H12	107.720
H13	C2	H14	107.208

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

using model chemistry: wB97X-D/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	-0.242
2	C	0.005
3	C	-0.311
4	C	-0.332
5	O	-0.397
6	H	0.130
7	H	0.119
8	H	0.121
9	H	0.110
10	H	0.110
11	H	0.111
12	H	0.125
13	H	0.118
14	H	0.093
15	H	0.239

	x	y	z	Total
	1.180	0.725	0.841	1.621
CHELPG
AIM
ESP

	x	y	z
x	7.864	-0.191	-0.023
y	-0.191	7.842	0.035
z	-0.023	0.035	6.868

<r²>	144.520
(<r²>)^1/2	12.022

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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