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	hartrees
Energy at 0K	-233.555306
Energy at 298.15K	-233.566355
Nuclear repulsion energy	191.220293

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3626	3598	2.19
2	A	3054	3030	33.19
3	A	3049	3026	23.66
4	A	3032	3009	49.09
5	A	3021	2998	42.08
6	A	2977	2954	37.74
7	A	2970	2947	25.51
8	A	2962	2940	39.74
9	A	2954	2931	7.74
10	A	2926	2904	21.84
11	A	1489	1477	3.74
12	A	1474	1463	7.53
13	A	1472	1461	1.26
14	A	1471	1460	3.69
15	A	1456	1445	0.61
16	A	1389	1378	27.13
17	A	1380	1370	10.76
18	A	1376	1365	10.19
19	A	1353	1343	1.86
20	A	1309	1299	1.92
21	A	1293	1283	9.70
22	A	1232	1223	5.23
23	A	1143	1134	9.07
24	A	1095	1087	19.76
25	A	1060	1052	54.57
26	A	1001	994	9.53
27	A	971	964	10.73
28	A	953	946	18.39
29	A	886	879	17.44
30	A	793	787	5.09
31	A	750	744	1.27
32	A	479	475	13.03
33	A	449	446	6.73
34	A	363	361	16.48
35	A	307	304	92.08
36	A	248	246	0.40
37	A	230	228	1.99
38	A	216	214	0.06
39	A	116	115	0.10

Atom	x (Å)	y (Å)	z (Å)
O1	-0.520	1.427	0.057
H2	-0.636	1.436	1.029
C3	-1.822	-0.664	-0.002
H4	-1.971	-0.724	1.091
H5	-1.848	-1.693	-0.397
C6	-0.488	0.032	-0.336
H7	-0.369	0.073	-1.434
C8	0.734	-0.700	0.268
H9	0.717	-1.754	-0.062
H10	0.616	-0.725	1.370
C11	2.082	-0.049	-0.100
H12	2.262	-0.097	-1.187
H13	2.088	1.012	0.189
H14	2.923	-0.554	0.402
H15	-2.665	-0.104	-0.432

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9791	2.4643	2.7928	3.4219	1.4499	2.0196	2.4781	3.4154	2.7651	2.9956	3.4070	2.6434	3.9867	2.6806
H2	0.9791		2.6231	2.5395	3.6465	1.9638	2.8274	2.6492	3.6331	2.5207	3.2967	3.9572	2.8813	4.1252	2.9366
C3	2.4643	2.6231		1.1048	1.1025	1.5407	2.1684	2.5706	2.7634	2.7981	3.9533	4.2895	4.2580	4.7630	1.1004
H4	2.7928	2.5395	1.1048		1.7801	2.1916	3.0938	2.8273	3.1007	2.6017	4.2776	4.8470	4.5049	4.9446	1.7852
H5	3.4219	3.6465	1.1025	1.7801		2.1978	2.5264	2.8462	2.5878	3.1832	4.2711	4.4795	4.8122	4.9701	1.7877
C6	1.4499	1.9638	1.5407	2.1916	2.1978		1.1052	1.5476	2.1720	2.1684	2.5826	2.8817	2.8058	3.5388	2.1832
H7	2.0196	2.8274	2.1684	3.0938	2.5264	1.1052		2.1708	2.5299	3.0771	2.7936	2.6482	3.0910	3.8211	2.5109
C8	2.4781	2.6492	2.5706	2.8273	2.8462	1.5476	2.1708		1.1053	1.1082	1.5413	2.1941	2.1837	2.1974	3.5218
H9	3.4154	3.6331	2.7634	3.1007	2.5878	2.1720	2.5299	1.1053		1.7664	2.1849	2.5294	3.0978	2.5540	3.7816
H10	2.7651	2.5207	2.7981	2.6017	3.1832	2.1684	3.0771	1.1082	1.7664		2.1833	3.1049	2.5646	2.5075	3.7948
C11	2.9956	3.2967	3.9533	4.2776	4.2711	2.5826	2.7936	1.5413	2.1849	2.1833		1.1029	1.1001	1.1014	4.7593
H12	3.4070	3.9572	4.2895	4.8470	4.4795	2.8817	2.6482	2.1941	2.5294	3.1049	1.1029		1.7767	1.7804	4.9844
H13	2.6434	2.8813	4.2580	4.5049	4.8122	2.8058	3.0910	2.1837	3.0978	2.5646	1.1001	1.7767		1.7875	4.9215
H14	3.9867	4.1252	4.7630	4.9446	4.9701	3.5388	3.8211	2.1974	2.5540	2.5075	1.1014	1.7804	1.7875		5.6678
H15	2.6806	2.9366	1.1004	1.7852	1.7877	2.1832	2.5109	3.5218	3.7816	3.7948	4.7593	4.9844	4.9215	5.6678

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	110.944	O1	C6	H7	103.625
O1	C6	C8	111.485	H2	O1	C6	106.272
C3	C6	H7	108.966	C3	C6	C8	112.688
H4	C3	H5	107.502	H4	C3	C6	110.796
H4	C3	H15	108.108	H5	C3	C6	111.423
H5	C3	H15	108.492	C6	C3	H15	110.399
C6	C8	H9	108.772	C6	C8	H10	108.330
C6	C8	C11	113.457	H7	C6	C8	108.689
C8	C11	H12	111.064	C8	C11	H13	110.408
C8	C11	H14	111.418	H9	C8	H10	105.882
H9	C8	C11	110.196	H10	C8	C11	109.908
H12	C11	H13	107.507	H12	C11	H14	107.740
H13	C11	H14	108.565

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	-0.505
2	H	0.280
3	C	-0.291
4	H	0.080
5	H	0.089
6	C	0.176
7	H	0.080
8	C	-0.146
9	H	0.076
10	H	0.064
11	C	-0.281
12	H	0.090
13	H	0.105
14	H	0.083
15	H	0.101

	x	y	z	Total
	-0.166	-1.163	0.936	1.502
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>	149.012
(<r²>)^1/2	12.207

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, (.+/-.)-)