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	hartrees
Energy at 0K	-233.609321
Energy at 298.15K	-233.620462
Nuclear repulsion energy	193.028122

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3836	3683	15.72
2	A	3142	3017	38.66
3	A	3141	3016	7.56
4	A	3123	2998	48.64
5	A	3116	2992	32.50
6	A	3074	2951	29.09
7	A	3060	2938	20.74
8	A	3049	2928	31.36
9	A	3038	2916	25.17
10	A	3018	2898	22.39
11	A	1508	1448	8.56
12	A	1497	1437	17.85
13	A	1495	1435	0.69
14	A	1494	1434	4.16
15	A	1479	1420	0.50
16	A	1418	1361	25.77
17	A	1409	1352	20.25
18	A	1402	1346	11.72
19	A	1390	1335	3.21
20	A	1329	1276	1.02
21	A	1317	1264	3.95
22	A	1251	1201	5.32
23	A	1185	1137	22.77
24	A	1138	1092	19.68
25	A	1088	1045	75.42
26	A	1051	1009	1.08
27	A	1005	965	21.79
28	A	977	938	10.80
29	A	928	891	11.60
30	A	820	787	6.19
31	A	773	742	0.53
32	A	497	477	11.04
33	A	463	444	7.25
34	A	374	360	6.14
35	A	276	265	119.73
36	A	255	245	0.93
37	A	231	222	9.68
38	A	212	203	0.72
39	A	118	113	0.23

Atom	x (Å)	y (Å)	z (Å)
O1	-0.536	1.409	0.056
H2	-0.708	1.449	1.005
C3	-1.792	-0.676	-0.011
H4	-1.950	-0.738	1.074
H5	-1.792	-1.699	-0.404
C6	-0.480	0.035	-0.329
H7	-0.351	0.074	-1.418
C8	0.731	-0.673	0.284
H9	0.708	-1.728	-0.019
H10	0.620	-0.669	1.379
C11	2.068	-0.047	-0.107
H12	2.229	-0.111	-1.190
H13	2.101	1.010	0.169
H14	2.903	-0.557	0.384
H15	-2.635	-0.136	-0.450

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9654	2.4352	2.7653	3.3836	1.4284	1.9978	2.4475	3.3755	2.7209	2.9875	3.3922	2.6687	3.9744	2.6555
H2	0.9654		2.5933	2.5166	3.6155	1.9579	2.8095	2.6635	3.6262	2.5278	3.3439	3.9848	2.9630	4.1771	2.8889
C3	2.4352	2.5933		1.0979	1.0954	1.5251	2.1495	2.5400	2.7120	2.7834	3.9113	4.2278	4.2458	4.7123	1.0939
H4	2.7653	2.5166	1.0979		1.7696	2.1739	3.0707	2.7963	3.0398	2.5891	4.2445	4.7940	4.5039	4.9050	1.7757
H5	3.3836	3.6155	1.0954	1.7696		2.1751	2.4998	2.8096	2.5299	3.1714	4.2086	4.3940	4.7772	4.8954	1.7764
C6	1.4284	1.9579	1.5251	2.1739	2.1751		1.0977	1.5310	2.1486	2.1503	2.5590	2.8466	2.8039	3.5077	2.1651
H7	1.9978	2.8095	2.1495	3.0707	2.4998	1.0977		2.1506	2.5154	3.0527	2.7533	2.5963	3.0668	3.7723	2.4905
C8	2.4475	2.6635	2.5400	2.7963	2.8096	1.5310	2.1506		1.0983	1.1009	1.5263	2.1748	2.1727	2.1767	3.4872
H9	3.3755	3.6262	2.7120	3.0398	2.5299	2.1486	2.5154	1.0983		1.7559	2.1635	2.5098	3.0779	2.5197	3.7282
H10	2.7209	2.5278	2.7834	2.5891	3.1714	2.1503	3.0527	1.1009	1.7559		2.1662	3.0821	2.5450	2.4927	3.7717
C11	2.9875	3.3439	3.9113	4.2445	4.2086	2.5590	2.7533	1.5263	2.1635	2.1662		1.0961	1.0938	1.0949	4.7163
H12	3.3922	3.9848	4.2278	4.7940	4.3940	2.8466	2.5963	2.1748	2.5098	3.0821	1.0961		1.7667	1.7691	4.9204
H13	2.6687	2.9630	4.2458	4.5039	4.7772	2.8039	3.0668	2.1727	3.0779	2.5450	1.0938	1.7667		1.7740	4.9119
H14	3.9744	4.1771	4.7123	4.9050	4.8954	3.5077	3.7723	2.1767	2.5197	2.4927	1.0949	1.7691	1.7740		5.6162
H15	2.6555	2.8889	1.0939	1.7757	1.7764	2.1651	2.4905	3.4872	3.7282	3.7717	4.7163	4.9204	4.9119	5.6162

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	111.039	O1	C6	H7	103.759
O1	C6	C8	111.538	H2	O1	C6	108.191
C3	C6	H7	108.988	C3	C6	C8	112.429
H4	C3	H5	107.569	H4	C3	C6	110.893
H4	C3	H15	108.224	H5	C3	C6	111.142
H5	C3	H15	108.462	C6	C3	H15	110.438
C6	C8	H9	108.483	C6	C8	H10	108.460
C6	C8	C11	113.646	H7	C6	C8	108.672
C8	C11	H12	110.987	C8	C11	H13	110.956
C8	C11	H14	111.214	H9	C8	H10	105.960
H9	C8	C11	109.970	H10	C8	C11	110.018
H12	C11	H13	107.552	H12	C11	H14	107.692
H13	C11	H14	108.288

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

using model chemistry: B3PW91/6-31+G**

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	-0.487
2	H	0.335
3	C	-0.558
4	H	0.153
5	H	0.162
6	C	0.048
7	H	0.148
8	C	-0.191
9	H	0.155
10	H	0.149
11	C	-0.597
12	H	0.160
13	H	0.182
14	H	0.158
15	H	0.182

	x	y	z	Total
	-0.182	-1.468	0.971	1.769
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>	147.044
(<r²>)^1/2	12.126

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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