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	hartrees
Energy at 0K	-232.055537
Energy at 298.15K	-232.067065
Nuclear repulsion energy	193.289854

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3999	3611	18.06
2	A	3285	2966	41.59
3	A	3280	2961	34.58
4	A	3268	2951	78.60
5	A	3251	2936	33.58
6	A	3241	2927	12.57
7	A	3207	2896	23.91
8	A	3190	2880	28.79
9	A	3182	2873	37.99
10	A	3162	2855	27.21
11	A	1664	1503	9.08
12	A	1655	1495	10.39
13	A	1654	1493	1.32
14	A	1652	1491	5.65
15	A	1643	1483	1.11
16	A	1580	1427	5.37
17	A	1577	1424	9.22
18	A	1541	1391	11.06
19	A	1531	1382	27.61
20	A	1483	1339	2.25
21	A	1455	1314	6.57
22	A	1378	1244	10.28
23	A	1306	1179	11.91
24	A	1242	1122	23.78
25	A	1180	1066	95.77
26	A	1126	1016	8.09
27	A	1106	999	5.49
28	A	1088	983	23.93
29	A	997	901	25.53
30	A	899	812	9.25
31	A	841	760	4.74
32	A	532	481	11.68
33	A	493	445	9.27
34	A	402	363	8.55
35	A	300	271	193.78
36	A	273	246	6.35
37	A	252	228	3.19
38	A	229	207	0.29
39	A	123	111	0.23

Atom	x (Å)	y (Å)	z (Å)
O1	-0.528	1.407	0.055
H2	-0.688	1.524	0.986
C3	-1.797	-0.670	-0.007
H4	-1.952	-0.717	1.068
H5	-1.813	-1.685	-0.388
C6	-0.478	0.019	-0.337
H7	-0.351	0.064	-1.409
C8	0.730	-0.680	0.288
H9	0.716	-1.725	-0.006
H10	0.620	-0.665	1.372
C11	2.064	-0.046	-0.108
H12	2.222	-0.114	-1.180
H13	2.090	1.001	0.163
H14	2.892	-0.548	0.381
H15	-2.624	-0.125	-0.445

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9524	2.4350	2.7504	3.3770	1.4427	1.9940	2.4474	3.3707	2.7101	2.9763	3.3758	2.6512	3.9528	2.6434
H2	0.9524		2.6514	2.5740	3.6672	2.0143	2.8248	2.7111	3.6755	2.5785	3.3520	3.9795	2.9436	4.1801	2.9178
C3	2.4350	2.6514		1.0865	1.0839	1.5244	2.1438	2.5444	2.7259	2.7832	3.9131	4.2235	4.2344	4.7074	1.0824
H4	2.7504	2.5740	1.0865		1.7538	2.1646	3.0504	2.7929	3.0473	2.5907	4.2382	4.7784	4.4836	4.8957	1.7578
H5	3.3770	3.6672	1.0839	1.7538		2.1648	2.4970	2.8168	2.5582	3.1717	4.2186	4.4013	4.7693	4.9016	1.7584
C6	1.4427	2.0143	1.5244	2.1646	2.1648		1.0806	1.5292	2.1399	2.1432	2.5538	2.8316	2.7943	3.4925	2.1528
H7	1.9940	2.8248	2.1438	3.0504	2.4970	1.0806		2.1453	2.5120	3.0343	2.7459	2.5893	3.0508	3.7548	2.4753
C8	2.4474	2.7111	2.5444	2.7929	2.8168	1.5292	2.1453		1.0864	1.0889	1.5295	2.1682	2.1652	2.1686	3.4771
H9	3.3707	3.6755	2.7259	3.0473	2.5582	2.1399	2.5120	1.0864		1.7410	2.1558	2.4985	3.0572	2.5047	3.7291
H10	2.7101	2.5785	2.7832	2.5907	3.1717	2.1432	3.0343	1.0889	1.7410		2.1581	3.0622	2.5283	2.4815	3.7569
C11	2.9763	3.3520	3.9131	4.2382	4.2186	2.5538	2.7459	1.5295	2.1558	2.1581		1.0851	1.0819	1.0843	4.7006
H12	3.3758	3.9795	4.2235	4.7784	4.4013	2.8316	2.5893	2.1682	2.4985	3.0622	1.0851		1.7501	1.7530	4.9005
H13	2.6512	2.9436	4.2344	4.4836	4.7693	2.7943	3.0508	2.1652	3.0572	2.5283	1.0819	1.7501		1.7574	4.8838
H14	3.9528	4.1801	4.7074	4.8957	4.9016	3.4925	3.7548	2.1686	2.5047	2.4815	1.0843	1.7530	1.7574		5.5934
H15	2.6434	2.9178	1.0824	1.7578	1.7584	2.1528	2.4753	3.4771	3.7291	3.7569	4.7006	4.9005	4.8838	5.5934

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	110.270	O1	C6	H7	103.481
O1	C6	C8	110.842	H2	O1	C6	112.890
C3	C6	H7	109.582	C3	C6	C8	112.868
H4	C3	H5	107.805	H4	C3	C6	110.888
H4	C3	H15	108.277	H5	C3	C6	111.063
H5	C3	H15	108.521	C6	C3	H15	110.190
C6	C8	H9	108.608	C6	C8	H10	108.727
C6	C8	C11	113.219	H7	C6	C8	109.376
C8	C11	H12	110.901	C8	C11	H13	110.857
C8	C11	H14	110.983	H9	C8	H10	106.326
H9	C8	C11	109.842	H10	C8	C11	109.876
H12	C11	H13	107.729	H12	C11	H14	107.804
H13	C11	H14	108.439

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

using model chemistry: HF/6-31G

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	CHELPG
1	O	-0.752	-0.868
2	H	0.391	0.477
3	C	-0.463	-0.416
4	H	0.141	0.089
5	H	0.155	0.077
6	C	0.157	0.563
7	H	0.181	0.003
8	C	-0.311	-0.018
9	H	0.153	-0.013
10	H	0.140	0.002
11	C	-0.448	-0.084
12	H	0.150	0.013
13	H	0.177	0.033
14	H	0.148	0.023
15	H	0.178	0.119

	x	y	z	Total
	-0.238	-1.763	1.191	2.141
CHELPG	-0.255	-1.723	1.196	2.112
AIM
ESP

	x	y	z
x	6.865	0.023	-0.078
y	0.023	6.365	0.199
z	-0.078	0.199	6.346

<r²>	146.911
(<r²>)^1/2	12.121

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

using model chemistry: HF/6-31G

States and conformations

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