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	hartrees
Energy at 0K	-233.625205
Energy at 298.15K	-233.636443
Nuclear repulsion energy	193.788831

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3861	3673	11.48
2	A	3169	3015	31.20
3	A	3167	3013	12.42
4	A	3150	2997	41.12
5	A	3140	2987	33.74
6	A	3097	2947	25.44
7	A	3076	2927	37.11
8	A	3073	2924	19.06
9	A	3059	2910	16.78
10	A	3037	2890	20.45
11	A	1525	1451	6.59
12	A	1513	1439	11.18
13	A	1510	1437	3.14
14	A	1509	1436	3.78
15	A	1494	1422	0.50
16	A	1437	1368	37.66
17	A	1423	1354	13.91
18	A	1418	1349	10.87
19	A	1404	1336	3.00
20	A	1353	1287	2.34
21	A	1330	1266	4.43
22	A	1270	1208	5.15
23	A	1203	1144	25.28
24	A	1150	1094	22.31
25	A	1105	1052	75.92
26	A	1068	1016	0.68
27	A	1014	965	18.65
28	A	985	938	9.63
29	A	942	896	6.62
30	A	827	787	5.27
31	A	783	745	0.69
32	A	501	476	14.08
33	A	466	443	6.94
34	A	376	358	14.06
35	A	308	293	109.54
36	A	256	243	0.45
37	A	237	226	2.17
38	A	221	210	0.07
39	A	121	115	0.10

Atom	x (Å)	y (Å)	z (Å)
O1	-0.507	1.402	0.058
H2	-0.628	1.422	1.013
C3	-1.798	-0.651	-0.003
H4	-1.944	-0.711	1.082
H5	-1.825	-1.672	-0.395
C6	-0.481	0.037	-0.333
H7	-0.361	0.070	-1.422
C8	0.722	-0.692	0.266
H9	0.701	-1.738	-0.062
H10	0.603	-0.716	1.359
C11	2.053	-0.049	-0.099
H12	2.229	-0.098	-1.178
H13	2.059	1.004	0.188
H14	2.888	-0.549	0.397
H15	-2.635	-0.094	-0.428

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9633	2.4264	2.7526	3.3747	1.4202	1.9961	2.4371	3.3667	2.7226	2.9471	3.3556	2.6003	3.9308	2.6459
H2	0.9633		2.5883	2.5066	3.6034	1.9366	2.7978	2.6169	3.5924	2.4910	3.2538	3.9074	2.8419	4.0776	2.8986
C3	2.4264	2.5883		1.0961	1.0934	1.5224	2.1450	2.5346	2.7261	2.7609	3.8991	4.2312	4.2020	4.7047	1.0919
H4	2.7526	2.5066	1.0961		1.7663	2.1679	3.0636	2.7877	3.0593	2.5614	4.2196	4.7845	4.4457	4.8829	1.7718
H5	3.3747	3.6034	1.0934	1.7663		2.1745	2.4963	2.8074	2.5488	3.1435	4.2137	4.4181	4.7523	4.9093	1.7741
C6	1.4202	1.9366	1.5224	2.1679	2.1745		1.0966	1.5284	2.1496	2.1452	2.5460	2.8414	2.7674	3.4968	2.1601
H7	1.9961	2.7978	2.1450	3.0636	2.4963	1.0966		2.1455	2.4999	3.0464	2.7552	2.6064	3.0529	3.7751	2.4872
C8	2.4371	2.6169	2.5346	2.7877	2.8074	1.5284	2.1455		1.0962	1.0995	1.5226	2.1699	2.1615	2.1752	3.4796
H9	3.3667	3.5924	2.7261	3.0593	2.5488	2.1496	2.4999	1.0962		1.7524	2.1633	2.5040	3.0702	2.5313	3.7374
H10	2.7226	2.4910	2.7609	2.5614	3.1435	2.1452	3.0464	1.0995	1.7524		2.1617	3.0758	2.5403	2.4852	3.7501
C11	2.9471	3.2538	3.8991	4.2196	4.2137	2.5460	2.7552	1.5226	2.1633	2.1617		1.0941	1.0919	1.0927	4.6996
H12	3.3556	3.9074	4.2312	4.7845	4.4181	2.8414	2.6064	2.1699	2.5040	3.0758	1.0941		1.7627	1.7665	4.9210
H13	2.6003	2.8419	4.2020	4.4457	4.7523	2.7674	3.0529	2.1615	3.0702	2.5403	1.0919	1.7627		1.7731	4.8600
H14	3.9308	4.0776	4.7047	4.8829	4.9093	3.4968	3.7751	2.1752	2.5313	2.4852	1.0927	1.7665	1.7731		5.6032
H15	2.6459	2.8986	1.0919	1.7718	1.7741	2.1601	2.4872	3.4796	3.7374	3.7501	4.6996	4.9210	4.8600	5.6032

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	111.041	O1	C6	H7	104.216
O1	C6	C8	111.433	H2	O1	C6	107.125
C3	C6	H7	108.888	C3	C6	C8	112.361
H4	C3	H5	107.553	H4	C3	C6	110.712
H4	C3	H15	108.148	H5	C3	C6	111.408
H5	C3	H15	108.554	C6	C3	H15	110.351
C6	C8	H9	108.858	C6	C8	H10	108.335
C6	C8	C11	113.124	H7	C6	C8	108.521
C8	C11	H12	110.989	C8	C11	H13	110.455
C8	C11	H14	111.498	H9	C8	H10	105.900
H9	C8	C11	110.334	H10	C8	C11	110.015
H12	C11	H13	107.483	H12	C11	H14	107.759
H13	C11	H14	108.515

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

using model chemistry: mPW1PW91/6-31G**

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
1	O	-0.549
2	H	0.310
3	C	-0.403
4	H	0.117
5	H	0.130
6	C	0.125
7	H	0.130
8	C	-0.250
9	H	0.124
10	H	0.110
11	C	-0.393
12	H	0.130
13	H	0.146
14	H	0.126
15	H	0.145

	x	y	z	Total
	-0.183	-1.221	0.984	1.579
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	145.259
(<r²>)^1/2	12.052

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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