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	hartrees
Energy at 0K	-44.591148
Energy at 298.15K	-44.602181
Nuclear repulsion energy	111.158689

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3769	3640	5.66
2	A	3127	3019	60.68
3	A	3120	3013	36.83
4	A	3105	2998	115.56
5	A	3099	2993	38.21
6	A	3070	2965	23.96
7	A	3055	2951	23.79
8	A	3041	2937	37.23
9	A	3030	2926	31.53
10	A	3014	2910	28.52
11	A	1509	1457	8.26
12	A	1497	1446	15.09
13	A	1495	1444	0.11
14	A	1491	1440	4.68
15	A	1478	1427	0.50
16	A	1418	1369	30.24
17	A	1408	1360	14.20
18	A	1402	1354	17.12
19	A	1384	1336	3.33
20	A	1324	1279	0.66
21	A	1306	1261	6.35
22	A	1241	1199	6.62
23	A	1169	1129	22.65
24	A	1122	1083	19.63
25	A	1081	1044	72.05
26	A	1034	998	3.30
27	A	992	958	20.40
28	A	964	931	12.01
29	A	913	881	11.82
30	A	803	776	7.11
31	A	752	727	0.90
32	A	482	465	12.21
33	A	444	429	6.71
34	A	364	351	8.09
35	A	288	278	107.25
36	A	249	240	0.60
37	A	225	217	6.23
38	A	215	207	0.28
39	A	115	111	0.14

Atom	x (Å)	y (Å)	z (Å)
O1	-0.534	1.436	0.033
H2	-0.706	1.461	0.992
C3	-1.817	-0.670	-0.023
H4	-1.984	-0.711	1.071
H5	-1.817	-1.708	-0.401
C6	-0.481	0.038	-0.345
H7	-0.338	0.065	-1.440
C8	0.731	-0.678	0.303
H9	0.703	-1.748	0.022
H10	0.616	-0.641	1.405
C11	2.089	-0.062	-0.111
H12	2.245	-0.154	-1.201
H13	2.126	1.010	0.143
H14	2.929	-0.570	0.395
H15	-2.660	-0.128	-0.481

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9753	2.4661	2.7910	3.4233	1.4492	2.0215	2.4782	3.4158	2.7424	3.0239	3.4308	2.6959	4.0179	2.6893
H2	0.9753		2.6083	2.5212	3.6358	1.9663	2.8287	2.6679	3.6370	2.5180	3.3693	4.0161	2.9913	4.2067	2.9181
C3	2.4661	2.6083		1.1073	1.1051	1.5456	2.1762	2.5686	2.7415	2.8213	3.9538	4.2603	4.2889	4.7652	1.1026
H4	2.7910	2.5212	1.1073		1.7856	2.1969	3.1013	2.8217	3.0655	2.6225	4.2903	4.8326	4.5514	4.9612	1.7911
H5	3.4233	3.6358	1.1051	1.7856		2.1993	2.5324	2.8373	2.5562	3.2128	4.2489	4.4222	4.8202	4.9455	1.7928
C6	1.4492	1.9663	1.5456	2.1969	2.1993		1.1043	1.5498	2.1741	2.1748	2.5826	2.8632	2.8249	3.5419	2.1900
H7	2.0215	2.8287	2.1762	3.1013	2.5324	1.1043		2.1757	2.5516	3.0831	2.7702	2.6029	3.0773	3.8006	2.5200
C8	2.4782	2.6679	2.5686	2.8217	2.8373	1.5498	2.1757		1.1066	1.1088	1.5475	2.1973	2.1959	2.2026	3.5242
H9	3.4158	3.6370	2.7415	3.0655	2.5562	2.1741	2.5516	1.1066		1.7735	2.1863	2.5324	3.1059	2.5460	3.7674
H10	2.7424	2.5180	2.8213	2.6225	3.2128	2.1748	3.0831	1.1088	1.7735		2.1915	3.1116	2.5691	2.5246	3.8158
C11	3.0239	3.3693	3.9538	4.2903	4.2489	2.5826	2.7702	1.5475	2.1863	2.1915		1.1053	1.1027	1.1040	4.7644
H12	3.4308	4.0161	4.2603	4.8326	4.4222	2.8632	2.6029	2.1973	2.5324	3.1116	1.1053		1.7821	1.7859	4.9577
H13	2.6959	2.9913	4.2889	4.5514	4.8202	2.8249	3.0773	2.1959	3.1059	2.5691	1.1027	1.7821		1.7899	4.9593
H14	4.0179	4.2067	4.7652	4.9612	4.9455	3.5419	3.8006	2.2026	2.5460	2.5246	1.1040	1.7859	1.7899		5.6750
H15	2.6893	2.9181	1.1026	1.7911	1.7928	2.1900	2.5200	3.5242	3.7674	3.8158	4.7644	4.9577	4.9593	5.6750

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	110.821	O1	C6	H7	103.857
O1	C6	C8	111.403	H2	O1	C6	106.758
C3	C6	H7	109.280	C3	C6	C8	112.156
H4	C3	H5	107.623	H4	C3	C6	110.719
H4	C3	H15	108.292	H5	C3	C6	111.043
H5	C3	H15	108.598	C6	C3	H15	110.464
C6	C8	H9	108.716	C6	C8	H10	108.644
C6	C8	C11	112.991	H7	C6	C8	108.964
C8	C11	H12	110.750	C8	C11	H13	110.790
C8	C11	H14	111.238	H9	C8	H10	106.363
H9	C8	C11	109.813	H10	C8	C11	110.086
H12	C11	H13	107.637	H12	C11	H14	107.877
H13	C11	H14	108.417

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

using model chemistry: B3LYP/CEP-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	-0.462
2	H	0.343
3	C	-0.444
4	H	0.118
5	H	0.133
6	C	-0.049
7	H	0.155
8	C	-0.230
9	H	0.119
10	H	0.105
11	C	-0.443
12	H	0.128
13	H	0.155
14	H	0.177
15	H	0.195

	x	y	z	Total
	-0.186	-1.497	1.002	1.811
CHELPG
AIM
ESP

	x	y	z
x	7.948	0.209	-0.128
y	0.209	6.738	0.096
z	-0.128	0.096	6.444

<r²>	125.524
(<r²>)^1/2	11.204

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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