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	hartrees
Energy at 0K	-232.251274
Energy at 298.15K	-232.262778
HF Energy	-232.251274
Nuclear repulsion energy	194.371422

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4155	3766	37.00
2	A	3239	2936	58.56
3	A	3234	2931	31.63
4	A	3216	2915	118.27
5	A	3210	2910	20.65
6	A	3184	2886	21.05
7	A	3172	2875	18.67
8	A	3159	2864	32.03
9	A	3150	2855	33.74
10	A	3130	2837	22.56
11	A	1624	1472	6.32
12	A	1614	1463	9.09
13	A	1612	1461	2.34
14	A	1610	1460	2.58
15	A	1600	1450	0.23
16	A	1549	1404	35.49
17	A	1537	1393	11.77
18	A	1533	1389	13.90
19	A	1520	1378	4.09
20	A	1446	1310	2.34
21	A	1437	1302	6.81
22	A	1361	1234	8.44
23	A	1285	1165	27.87
24	A	1225	1111	32.69
25	A	1186	1075	75.27
26	A	1115	1010	7.95
27	A	1076	975	7.37
28	A	1058	959	8.91
29	A	996	903	10.89
30	A	875	794	5.61
31	A	830	753	0.91
32	A	531	481	10.06
33	A	496	450	7.84
34	A	403	365	6.63
35	A	288	261	122.68
36	A	273	248	0.73
37	A	252	228	4.93
38	A	236	214	0.07
39	A	119	108	0.13

Atom	x (Å)	y (Å)	z (Å)
O1	-0.550	1.391	0.057
H2	-0.690	1.448	0.984
C3	-1.786	-0.673	-0.008
H4	-1.945	-0.718	1.066
H5	-1.781	-1.688	-0.384
C6	-0.480	0.032	-0.331
H7	-0.356	0.065	-1.407
C8	0.733	-0.663	0.282
H9	0.715	-1.704	-0.024
H10	0.625	-0.665	1.365
C11	2.070	-0.041	-0.106
H12	2.225	-0.095	-1.177
H13	2.113	1.001	0.179
H14	2.893	-0.558	0.372
H15	-2.621	-0.146	-0.450

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9399	2.4062	2.7226	3.3449	1.4142	1.9840	2.4315	3.3441	2.7049	2.9894	3.3809	2.6939	3.9684	2.6284
H2	0.9399		2.5847	2.5045	3.5911	1.9437	2.7823	2.6407	3.5952	2.5176	3.3200	3.9440	2.9508	4.1519	2.8853
C3	2.4062	2.5847		1.0862	1.0830	1.5193	2.1323	2.5355	2.7059	2.7743	3.9087	4.2182	4.2472	4.6961	1.0818
H4	2.7226	2.5045	1.0862		1.7523	2.1593	3.0419	2.7908	3.0394	2.5877	4.2370	4.7763	4.4955	4.8905	1.7556
H5	3.3449	3.5911	1.0830	1.7523		2.1578	2.4798	2.7954	2.5224	3.1455	4.1978	4.3837	4.7656	4.8681	1.7573
C6	1.4142	1.9437	1.5193	2.1593	2.1578		1.0834	1.5263	2.1302	2.1410	2.5606	2.8372	2.8144	3.4956	2.1521
H7	1.9840	2.7823	2.1323	3.0419	2.4798	1.0834		2.1376	2.4885	3.0301	2.7553	2.5969	3.0806	3.7568	2.4676
C8	2.4315	2.6407	2.5355	2.7908	2.7954	1.5263	2.1376		1.0851	1.0887	1.5249	2.1633	2.1641	2.1649	3.4716
H9	3.3441	3.5952	2.7059	3.0394	2.5224	2.1302	2.4885	1.0851		1.7370	2.1465	2.4897	3.0511	2.4926	3.7070
H10	2.7049	2.5176	2.7743	2.5877	3.1455	2.1410	3.0301	1.0887	1.7370		2.1547	3.0582	2.5292	2.4788	3.7549
C11	2.9894	3.3200	3.9087	4.2370	4.1978	2.5606	2.7553	1.5249	2.1465	2.1547		1.0844	1.0805	1.0832	4.7048
H12	3.3809	3.9440	4.2182	4.7763	4.3837	2.8372	2.5969	2.1633	2.4897	3.0582	1.0844		1.7477	1.7497	4.9010
H13	2.6939	2.9508	4.2472	4.4955	4.7656	2.8144	3.0806	2.1641	3.0511	2.5292	1.0805	1.7477		1.7533	4.9116
H14	3.9684	4.1519	4.6961	4.8905	4.8681	3.4956	3.7568	2.1649	2.4926	2.4788	1.0832	1.7497	1.7533		5.5905
H15	2.6284	2.8853	1.0818	1.7556	1.7573	2.1521	2.4676	3.4716	3.7070	3.7549	4.7048	4.9010	4.9116	5.5905

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	110.164	O1	C6	H7	104.409
O1	C6	C8	111.504	H2	O1	C6	109.669
C3	C6	H7	108.866	C3	C6	C8	112.717
H4	C3	H5	107.758	H4	C3	C6	110.842
H4	C3	H15	108.152	H5	C3	C6	110.915
H5	C3	H15	108.536	C6	C3	H15	110.533
C6	C8	H9	108.130	C6	C8	H10	108.764
C6	C8	C11	114.115	H7	C6	C8	108.807
C8	C11	H12	110.878	C8	C11	H13	111.177
C8	C11	H14	111.072	H9	C8	H10	106.075
H9	C8	C11	109.501	H10	C8	C11	109.932
H12	C11	H13	107.665	H12	C11	H14	107.647
H13	C11	H14	108.251

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

using model chemistry: HF/Def2TZVPP

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	-0.443
2	H	0.192
3	C	-0.209
4	H	0.039
5	H	0.047
6	C	0.316
7	H	0.015
8	C	-0.071
9	H	0.029
10	H	0.018
11	C	-0.178
12	H	0.044
13	H	0.066
14	H	0.058
15	H	0.078

	x	y	z	Total
	-0.167	-1.340	0.952	1.652
CHELPG
AIM
ESP

	x	y	z
x	8.371	0.128	-0.068
y	0.128	7.303	0.061
z	-0.068	0.061	7.119

<r²>	145.800
(<r²>)^1/2	12.075

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

using model chemistry: HF/Def2TZVPP

States and conformations

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