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	hartrees
Energy at 0K	-233.537408
Energy at 298.15K	-233.548443
HF Energy	-233.537408
Nuclear repulsion energy	191.062940

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3551	3523	1.49
2	A	3051	3026	35.10
3	A	3046	3021	25.13
4	A	3028	3004	52.77
5	A	3018	2993	45.32
6	A	2976	2952	45.78
7	A	2970	2945	15.38
8	A	2964	2940	38.77
9	A	2955	2931	11.34
10	A	2924	2900	23.08
11	A	1503	1491	4.11
12	A	1489	1477	8.35
13	A	1488	1476	0.67
14	A	1486	1474	4.22
15	A	1471	1459	0.67
16	A	1401	1390	24.17
17	A	1393	1382	10.77
18	A	1389	1378	14.80
19	A	1363	1352	1.76
20	A	1319	1309	1.91
21	A	1303	1292	10.12
22	A	1241	1231	5.18
23	A	1150	1140	8.62
24	A	1101	1092	19.71
25	A	1067	1058	53.96
26	A	1005	997	8.73
27	A	976	969	9.38
28	A	959	952	19.56
29	A	889	882	18.12
30	A	797	790	5.11
31	A	752	746	1.32
32	A	479	476	13.19
33	A	449	445	7.03
34	A	364	361	15.97
35	A	304	302	94.58
36	A	248	246	0.40
37	A	229	228	1.87
38	A	215	213	0.09
39	A	114	113	0.09

Atom	x (Å)	y (Å)	z (Å)
O1	-0.533	1.426	0.056
H2	-0.673	1.459	1.023
C3	-1.819	-0.678	-0.008
H4	-1.981	-0.733	1.084
H5	-1.830	-1.710	-0.397
C6	-0.489	0.040	-0.328
H7	-0.364	0.074	-1.425
C8	0.739	-0.690	0.276
H9	0.722	-1.749	-0.043
H10	0.628	-0.703	1.379
C11	2.090	-0.049	-0.105
H12	2.248	-0.078	-1.197
H13	2.124	1.006	0.207
H14	2.933	-0.578	0.369
H15	-2.666	-0.130	-0.452

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9775	2.4664	2.7951	3.4236	1.4388	2.0121	2.4792	3.4155	2.7625	3.0142	3.4012	2.6943	4.0167	2.6883
H2	0.9775		2.6351	2.5533	3.6606	1.9678	2.8294	2.6777	3.6569	2.5482	3.3439	3.9777	2.9481	4.1933	2.9449
C3	2.4664	2.6351		1.1054	1.1033	1.5454	2.1659	2.5738	2.7579	2.8131	3.9608	4.2796	4.2928	4.7686	1.1015
H4	2.7951	2.5533	1.1054		1.7813	2.1951	3.0923	2.8376	3.1000	2.6260	4.2962	4.8495	4.5433	4.9688	1.7859
H5	3.4236	3.6606	1.1033	1.7813		2.2060	2.5277	2.8444	2.5764	3.1953	4.2672	4.4642	4.8344	4.9553	1.7885
C6	1.4388	1.9678	1.5454	2.1951	2.2060		1.1049	1.5509	2.1788	2.1708	2.5899	2.8737	2.8360	3.5466	2.1875
H7	2.0121	2.8294	2.1659	3.0923	2.5277	1.1049		2.1675	2.5331	3.0746	2.7897	2.6266	3.1179	3.8106	2.5076
C8	2.4792	2.6777	2.5738	2.8376	2.8444	1.5509	2.1675		1.1057	1.1081	1.5438	2.1964	2.1911	2.1995	3.5265
H9	3.4155	3.6569	2.7579	3.1000	2.5764	2.1788	2.5331	1.1057		1.7676	2.1829	2.5402	3.1011	2.5359	3.7770
H10	2.7625	2.5482	2.8131	2.6260	3.1953	2.1708	3.0746	1.1081	1.7676		2.1837	3.1066	2.5556	2.5201	3.8117
C11	3.0142	3.3439	3.9608	4.2962	4.2672	2.5899	2.7897	1.5438	2.1829	2.1837		1.1037	1.1009	1.1026	4.7694
H12	3.4012	3.9777	4.2796	4.8495	4.4642	2.8737	2.6266	2.1964	2.5402	3.1066	1.1037		1.7783	1.7812	4.9704
H13	2.6943	2.9481	4.2928	4.5433	4.8344	2.8360	3.1179	2.1911	3.1011	2.5556	1.1009	1.7783		1.7866	4.9664
H14	4.0167	4.1933	4.7686	4.9688	4.9553	3.5466	3.8106	2.1995	2.5359	2.5201	1.1026	1.7812	1.7866		5.6769
H15	2.6883	2.9449	1.1015	1.7859	1.7885	2.1875	2.5076	3.5265	3.7770	3.8117	4.7694	4.9704	4.9664	5.6769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	111.434	O1	C6	H7	103.786
O1	C6	C8	111.988	H2	O1	C6	107.520
C3	C6	H7	108.475	C3	C6	C8	112.456
H4	C3	H5	107.506	H4	C3	C6	110.709
H4	C3	H15	108.036	H5	C3	C6	111.699
H5	C3	H15	108.415	C6	C3	H15	110.346
C6	C8	H9	109.048	C6	C8	H10	108.296
C6	C8	C11	113.625	H7	C6	C8	108.226
C8	C11	H12	111.029	C8	C11	H13	110.772
C8	C11	H14	111.336	H9	C8	H10	105.962
H9	C8	C11	109.848	H10	C8	C11	109.766
H12	C11	H13	107.536	H12	C11	H14	107.672
H13	C11	H14	108.346

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

using model chemistry: BLYP/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	-0.579
2	H	0.359
3	C	-0.418
4	H	0.117
5	H	0.128
6	C	0.150
7	H	0.116
8	C	-0.223
9	H	0.114
10	H	0.101
11	C	-0.401
12	H	0.128
13	H	0.143
14	H	0.123
15	H	0.142

	x	y	z	Total
	-0.164	-1.181	0.954	1.527
CHELPG
AIM
ESP

	x	y	z
x	7.942	0.071	-0.048
y	0.071	6.968	0.168
z	-0.048	0.168	6.835

<r²>	149.254
(<r²>)^1/2	12.217

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

using model chemistry: BLYP/6-31G*

States and conformations

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