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	hartrees
Energy at 0K	-233.405267
Energy at 298.15K	-233.416339
Nuclear repulsion energy	192.381346

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3624	3586	2.39
2	A	3055	3023	39.79
3	A	3053	3021	16.43
4	A	3036	3005	53.07
5	A	3024	2993	44.25
6	A	2984	2953	32.09
7	A	2972	2941	24.39
8	A	2971	2940	33.23
9	A	2954	2923	19.60
10	A	2928	2897	24.30
11	A	1478	1463	8.30
12	A	1465	1450	21.09
13	A	1462	1447	0.25
14	A	1461	1446	5.44
15	A	1442	1427	0.98
16	A	1391	1376	40.00
17	A	1369	1355	13.27
18	A	1363	1349	9.30
19	A	1347	1333	4.30
20	A	1311	1297	3.99
21	A	1284	1270	3.24
22	A	1231	1218	7.88
23	A	1147	1135	13.32
24	A	1106	1094	18.15
25	A	1065	1054	65.38
26	A	1026	1016	3.69
27	A	975	965	20.23
28	A	953	943	13.28
29	A	896	887	13.64
30	A	797	789	5.38
31	A	752	744	0.64
32	A	485	480	18.30
33	A	449	444	7.83
34	A	367	363	19.56
35	A	301	297	103.26
36	A	250	247	0.38
37	A	229	227	3.04
38	A	215	213	0.06
39	A	118	117	0.11

Atom	x (Å)	y (Å)	z (Å)
O1	-0.518	1.416	0.057
H2	-0.654	1.431	1.023
C3	-1.805	-0.663	-0.007
H4	-1.955	-0.724	1.086
H5	-1.834	-1.691	-0.403
C6	-0.483	0.032	-0.334
H7	-0.358	0.077	-1.431
C8	0.729	-0.691	0.273
H9	0.710	-1.751	-0.040
H10	0.609	-0.700	1.375
C11	2.066	-0.050	-0.103
H12	2.252	-0.125	-1.187
H13	2.068	1.019	0.158
H14	2.908	-0.534	0.414
H15	-2.648	-0.101	-0.434

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9756	2.4452	2.7748	3.4050	1.4381	2.0079	2.4574	3.3973	2.7355	2.9745	3.4048	2.6176	3.9582	2.6604
H2	0.9756		2.6017	2.5179	3.6294	1.9565	2.8183	2.6418	3.6213	2.5025	3.2952	3.9686	2.8856	4.1138	2.9061
C3	2.4452	2.6017		1.1047	1.1020	1.5286	2.1600	2.5493	2.7401	2.7816	3.9197	4.2590	4.2246	4.7336	1.0998
H4	2.7748	2.5179	1.1047		1.7790	2.1802	3.0857	2.8045	3.0695	2.5804	4.2462	4.8188	4.4806	4.9129	1.7831
H5	3.4050	3.6294	1.1020	1.7790		2.1909	2.5218	2.8334	2.5709	3.1800	4.2420	4.4461	4.7834	4.9499	1.7863
C6	1.4381	1.9565	1.5286	2.1802	2.1909		1.1047	1.5363	2.1652	2.1561	2.5605	2.8693	2.7784	3.5188	2.1714
H7	2.0079	2.8183	2.1600	3.0857	2.5218	1.1047		2.1619	2.5328	3.0676	2.7669	2.6297	3.0488	3.8012	2.5033
C8	2.4574	2.6418	2.5493	2.8045	2.8334	1.5363	2.1619		1.1050	1.1084	1.5292	2.1840	2.1742	2.1895	3.5004
H9	3.3973	3.6213	2.7401	3.0695	2.5709	2.1652	2.5328	1.1050		1.7647	2.1759	2.5173	3.0904	2.5533	3.7621
H10	2.7355	2.5025	2.7816	2.5804	3.1800	2.1561	3.0676	1.1084	1.7647		2.1741	3.0968	2.5616	2.4971	3.7738
C11	2.9745	3.2952	3.9197	4.2462	4.2420	2.5605	2.7669	1.5292	2.1759	2.1741		1.1023	1.0997	1.1008	4.7256
H12	3.4048	3.9686	4.2590	4.8188	4.4461	2.8693	2.6297	2.1840	2.5173	3.0968	1.1023		1.7743	1.7779	4.9576
H13	2.6176	2.8856	4.2246	4.4806	4.7834	2.7784	3.0488	2.1742	3.0904	2.5616	1.0997	1.7743		1.7842	4.8825
H14	3.9582	4.1138	4.7336	4.9129	4.9499	3.5188	3.8012	2.1895	2.5533	2.4971	1.1008	1.7779	1.7842		5.6374
H15	2.6604	2.9061	1.0998	1.7831	1.7863	2.1714	2.5033	3.5004	3.7621	3.7738	4.7256	4.9576	4.8825	5.6374

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	110.985	O1	C6	H7	103.529
O1	C6	C8	111.375	H2	O1	C6	106.741
C3	C6	H7	109.161	C3	C6	C8	112.566
H4	C3	H5	107.451	H4	C3	C6	110.748
H4	C3	H15	107.968	H5	C3	C6	111.758
H5	C3	H15	108.444	C6	C3	H15	110.338
C6	C8	H9	109.023	C6	C8	H10	108.139
C6	C8	C11	113.287	H7	C6	C8	108.793
C8	C11	H12	111.152	C8	C11	H13	110.523
C8	C11	H14	111.680	H9	C8	H10	105.738
H9	C8	C11	110.346	H10	C8	C11	110.007
H12	C11	H13	107.367	H12	C11	H14	107.605
H13	C11	H14	108.347

All results from a given calculation for C₄H₁₀O (2-Butanol, (.+/-.)-)

using model chemistry: PBEPBE/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	O	-0.506
2	H	0.362
3	C	-0.630
4	H	0.194
5	H	0.213
6	C	-0.055
7	H	0.207
8	C	-0.425
9	H	0.207
10	H	0.188
11	C	-0.631
12	H	0.212
13	H	0.222
14	H	0.213
15	H	0.227

	x	y	z	Total
	-0.196	-1.213	0.979	1.571
CHELPG
AIM
ESP

	x	y	z
x	8.749	0.167	-0.074
y	0.167	7.503	0.092
z	-0.074	0.092	7.359

<r²>	147.704
(<r²>)^1/2	12.153

All results from a given calculation for C4H10O (2-Butanol, (.+/-.)-)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for C₄H₁₀O (2-Butanol, (.+/-.)-)