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	hartrees
Energy at 0K	-233.365096
Energy at 298.15K	-233.376197
Nuclear repulsion energy	192.149141

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3625	3604	6.47
2	A	3068	3050	24.71
3	A	3065	3047	12.85
4	A	3049	3032	35.73
5	A	3037	3019	31.68
6	A	2989	2972	26.14
7	A	2972	2955	29.94
8	A	2962	2944	45.15
9	A	2955	2938	7.29
10	A	2930	2913	19.74
11	A	1433	1425	5.63
12	A	1417	1409	6.63
13	A	1417	1409	14.67
14	A	1413	1405	0.43
15	A	1399	1391	0.77
16	A	1369	1361	38.18
17	A	1340	1332	2.75
18	A	1334	1326	11.81
19	A	1326	1318	1.35
20	A	1287	1280	1.49
21	A	1260	1253	5.96
22	A	1210	1203	4.71
23	A	1140	1134	19.41
24	A	1101	1095	18.05
25	A	1055	1049	58.86
26	A	1032	1026	1.00
27	A	968	962	21.65
28	A	938	933	9.59
29	A	895	890	9.23
30	A	795	791	4.62
31	A	753	749	0.81
32	A	483	480	14.30
33	A	450	447	6.33
34	A	365	363	18.97
35	A	313	311	80.91
36	A	249	248	0.32
37	A	231	230	3.01
38	A	222	221	0.09
39	A	123	122	0.14

Atom	x (Å)	y (Å)	z (Å)
O1	-0.504	1.416	0.057
H2	-0.625	1.417	1.029
C3	-1.811	-0.652	-0.002
H4	-1.949	-0.725	1.100
H5	-1.852	-1.683	-0.410
C6	-0.485	0.035	-0.334
H7	-0.365	0.076	-1.440
C8	0.726	-0.703	0.261
H9	0.705	-1.763	-0.076
H10	0.600	-0.735	1.369
C11	2.063	-0.050	-0.096
H12	2.256	-0.105	-1.188
H13	2.050	1.022	0.182
H14	2.911	-0.540	0.421
H15	-2.660	-0.074	-0.416

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9797	2.4472	2.7853	3.4117	1.4362	2.0144	2.4585	3.4037	2.7510	2.9602	3.3885	2.5871	3.9528	2.6636
H2	0.9797		2.5982	2.5189	3.6314	1.9471	2.8224	2.6287	3.6198	2.4997	3.2628	3.9415	2.8338	4.0875	2.9079
C3	2.4472	2.5982		1.1124	1.1095	1.5296	2.1655	2.5507	2.7511	2.7744	3.9209	4.2712	4.2119	4.7422	1.1075
H4	2.7853	2.5189	1.1124		1.7905	2.1854	3.0986	2.8034	3.0827	2.5630	4.2400	4.8267	4.4590	4.9107	1.7961
H5	3.4117	3.6314	1.1095	1.7905		2.1964	2.5232	2.8383	2.5800	3.1741	4.2529	4.4686	4.7844	4.9683	1.7999
C6	1.4362	1.9471	1.5296	2.1854	2.1964		1.1134	1.5375	2.1710	2.1612	2.5601	2.8740	2.7688	3.5264	2.1793
H7	2.0144	2.8224	2.1655	3.0986	2.5232	1.1134		2.1661	2.5278	3.0796	2.7782	2.6394	3.0594	3.8186	2.5173
C8	2.4585	2.6287	2.5507	2.8034	2.8383	1.5375	2.1661		1.1124	1.1160	1.5296	2.1902	2.1756	2.1972	3.5096
H9	3.4037	3.6198	2.7511	3.0827	2.5800	2.1710	2.5278	1.1124		1.7763	2.1851	2.5276	3.1030	2.5706	3.7801
H10	2.7510	2.4997	2.7744	2.5630	3.1741	2.1612	3.0796	1.1160	1.7763		2.1808	3.1111	2.5688	2.5057	3.7750
C11	2.9602	3.2628	3.9209	4.2400	4.2529	2.5601	2.7782	1.5296	2.1851	2.1808		1.1103	1.1080	1.1081	4.7335
H12	3.3885	3.9415	4.2712	4.8267	4.4686	2.8740	2.6394	2.1902	2.5276	3.1111	1.1103		1.7861	1.7915	4.9760
H13	2.5871	2.8338	4.2119	4.4590	4.7844	2.7688	3.0594	2.1756	3.1030	2.5688	1.1080	1.7861		1.7999	4.8726
H14	3.9528	4.0875	4.7422	4.9107	4.9683	3.5264	3.8186	2.1972	2.5706	2.5057	1.1081	1.7915	1.7999		5.6530
H15	2.6636	2.9079	1.1075	1.7961	1.7999	2.1793	2.5173	3.5096	3.7801	3.7750	4.7335	4.9760	4.8726	5.6530

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	111.164	O1	C6	H7	103.668
O1	C6	C8	111.484	H2	O1	C6	105.847
C3	C6	H7	109.018	C3	C6	C8	112.533
H4	C3	H5	107.389	H4	C3	C6	110.626
H4	C3	H15	108.022	H5	C3	C6	111.674
H5	C3	H15	108.558	C6	C3	H15	110.440
C6	C8	H9	108.968	C6	C8	H10	108.022
C6	C8	C11	113.169	H7	C6	C8	108.537
C8	C11	H12	111.136	C8	C11	H13	110.117
C8	C11	H14	111.823	H9	C8	H10	105.714
H9	C8	C11	110.607	H10	C8	C11	110.058
H12	C11	H13	107.255	H12	C11	H14	107.725
H13	C11	H14	108.627

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.238
2	H	0.132
3	C	-0.014
4	H	0.018
5	H	0.028
6	C	0.008
7	H	0.017
8	C	-0.052
9	H	0.016
10	H	0.006
11	C	-0.039
12	H	0.030
13	H	0.031
14	H	0.024
15	H	0.033

	x	y	z	Total
	-0.197	-1.033	0.882	1.372
CHELPG
AIM
ESP

	x	y	z
x	8.676	0.175	-0.062
y	0.175	7.369	0.105
z	-0.062	0.105	7.250

<r²>	147.422
(<r²>)^1/2	12.142

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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