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	hartrees
Energy at 0K	-233.608060
Energy at 298.15K	-233.619204
Nuclear repulsion energy	193.484441

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3829	3681	12.52
2	A	3139	3018	28.17
3	A	3136	3015	15.12
4	A	3120	2999	38.48
5	A	3110	2990	32.74
6	A	3066	2948	23.13
7	A	3046	2928	30.78
8	A	3040	2922	36.05
9	A	3031	2914	8.64
10	A	3010	2894	16.41
11	A	1503	1445	5.26
12	A	1490	1432	8.99
13	A	1488	1431	4.92
14	A	1487	1429	2.50
15	A	1470	1414	0.50
16	A	1421	1366	40.66
17	A	1397	1343	8.20
18	A	1393	1340	6.07
19	A	1384	1330	2.58
20	A	1338	1286	2.09
21	A	1315	1264	4.81
22	A	1258	1209	4.81
23	A	1186	1140	22.51
24	A	1135	1091	21.13
25	A	1094	1052	67.10
26	A	1053	1013	1.52
27	A	1001	962	17.91
28	A	972	935	8.50
29	A	928	892	7.20
30	A	816	784	4.70
31	A	771	741	0.58
32	A	492	473	11.13
33	A	457	439	5.72
34	A	370	356	9.68
35	A	290	279	97.28
36	A	250	240	0.50
37	A	230	221	2.35
38	A	214	206	0.05
39	A	117	113	0.09

Atom	x (Å)	y (Å)	z (Å)
O1	-0.512	1.405	0.058
H2	-0.649	1.427	1.010
C3	-1.799	-0.657	-0.005
H4	-1.945	-0.725	1.081
H5	-1.821	-1.676	-0.405
C6	-0.481	0.039	-0.331
H7	-0.360	0.073	-1.422
C8	0.724	-0.690	0.268
H9	0.702	-1.738	-0.058
H10	0.607	-0.713	1.363
C11	2.057	-0.049	-0.100
H12	2.232	-0.098	-1.181
H13	2.067	1.006	0.187
H14	2.894	-0.552	0.395
H15	-2.639	-0.099	-0.427

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9622	2.4315	2.7634	3.3793	1.4211	1.9967	2.4418	3.3713	2.7278	2.9565	3.3645	2.6132	3.9421	2.6500
H2	0.9622		2.5872	2.5126	3.6058	1.9374	2.7984	2.6305	3.6034	2.5066	3.2770	3.9276	2.8699	4.1046	2.8901
C3	2.4315	2.5872		1.0976	1.0949	1.5249	2.1476	2.5377	2.7248	2.7675	3.9050	4.2357	4.2130	4.7107	1.0935
H4	2.7634	2.5126	1.0976		1.7688	2.1719	3.0682	2.7900	3.0545	2.5671	4.2273	4.7910	4.4601	4.8901	1.7743
H5	3.3793	3.6058	1.0949	1.7688		2.1767	2.4954	2.8107	2.5470	3.1533	4.2165	4.4175	4.7602	4.9123	1.7766
C6	1.4211	1.9374	1.5249	2.1719	2.1767		1.0985	1.5308	2.1518	2.1486	2.5508	2.8465	2.7750	3.5024	2.1641
H7	1.9967	2.7984	2.1476	3.0682	2.4954	1.0985		2.1483	2.5034	3.0506	2.7577	2.6083	3.0579	3.7786	2.4927
C8	2.4418	2.6305	2.5377	2.7900	2.8107	1.5308	2.1483		1.0976	1.1007	1.5249	2.1738	2.1653	2.1779	3.4847
H9	3.3713	3.6034	2.7248	3.0545	2.5470	2.1518	2.5034	1.0976		1.7545	2.1661	2.5083	3.0746	2.5333	3.7394
H10	2.7278	2.5066	2.7675	2.5671	3.1533	2.1486	3.0506	1.1007	1.7545		2.1647	3.0805	2.5437	2.4886	3.7570
C11	2.9565	3.2770	3.9050	4.2273	4.2165	2.5508	2.7577	1.5249	2.1661	2.1647		1.0957	1.0933	1.0942	4.7080
H12	3.3645	3.9276	4.2357	4.7910	4.4175	2.8465	2.6083	2.1738	2.5083	3.0805	1.0957		1.7653	1.7686	4.9286
H13	2.6132	2.8699	4.2130	4.4601	4.7602	2.7750	3.0579	2.1653	3.0746	2.5437	1.0933	1.7653		1.7752	4.8733
H14	3.9421	4.1046	4.7107	4.8901	4.9123	3.5024	3.7786	2.1779	2.5333	2.4886	1.0942	1.7686	1.7752		5.6118
H15	2.6500	2.8901	1.0935	1.7743	1.7766	2.1641	2.4927	3.4847	3.7394	3.7570	4.7080	4.9286	4.8733	5.6118

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	111.200	O1	C6	H7	104.102
O1	C6	C8	111.575	H2	O1	C6	107.191
C3	C6	H7	108.806	C3	C6	C8	112.300
H4	C3	H5	107.549	H4	C3	C6	110.768
H4	C3	H15	108.145	H5	C3	C6	111.318
H5	C3	H15	108.548	C6	C3	H15	110.399
C6	C8	H9	108.786	C6	C8	H10	108.367
C6	C8	C11	113.185	H7	C6	C8	108.461
C8	C11	H12	111.034	C8	C11	H13	110.498
C8	C11	H14	111.456	H9	C8	H10	105.900
H9	C8	C11	110.306	H10	C8	C11	110.018
H12	C11	H13	107.496	H12	C11	H14	107.730
H13	C11	H14	108.483

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

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.452
2	H	0.292
3	C	-0.464
4	H	0.127
5	H	0.139
6	C	0.123
7	H	0.114
8	C	-0.236
9	H	0.122
10	H	0.109
11	C	-0.441
12	H	0.137
13	H	0.151
14	H	0.132
15	H	0.148

	x	y	z	Total
	-0.194	-1.114	0.917	1.456
CHELPG
AIM
ESP

	x	y	z
x	8.089	0.088	-0.055
y	0.088	6.991	0.111
z	-0.055	0.111	6.840

<r²>	145.676
(<r²>)^1/2	12.070

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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