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	hartrees
Energy at 0K	-233.367563
Energy at 298.15K	-233.378629
Nuclear repulsion energy	192.305491

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3674	3624	3.87
2	A	3079	3037	27.95
3	A	3076	3034	13.70
4	A	3061	3019	37.25
5	A	3047	3006	34.03
6	A	3002	2961	25.56
7	A	2987	2946	30.63
8	A	2978	2937	37.68
9	A	2969	2928	8.20
10	A	2943	2903	19.43
11	A	1475	1455	5.58
12	A	1461	1441	12.69
13	A	1458	1438	1.47
14	A	1457	1437	3.38
15	A	1441	1421	0.68
16	A	1383	1364	37.87
17	A	1366	1348	12.23
18	A	1362	1343	5.31
19	A	1346	1328	3.00
20	A	1306	1288	1.52
21	A	1279	1261	5.72
22	A	1225	1209	4.68
23	A	1150	1134	16.25
24	A	1105	1090	19.47
25	A	1060	1045	66.02
26	A	1029	1015	2.61
27	A	975	961	20.93
28	A	950	937	11.50
29	A	901	888	9.54
30	A	797	786	5.09
31	A	755	745	0.78
32	A	484	477	14.17
33	A	450	444	6.24
34	A	364	359	17.06
35	A	304	300	93.74
36	A	248	245	0.35
37	A	230	227	2.42
38	A	217	214	0.09
39	A	119	118	0.10

Atom	x (Å)	y (Å)	z (Å)
O1	-0.506	1.417	0.058
H2	-0.622	1.418	1.027
C3	-1.812	-0.653	-0.001
H4	-1.954	-0.714	1.094
H5	-1.844	-1.682	-0.396
C6	-0.485	0.035	-0.336
H7	-0.366	0.074	-1.435
C8	0.726	-0.702	0.262
H9	0.706	-1.755	-0.074
H10	0.602	-0.734	1.364
C11	2.064	-0.050	-0.097
H12	2.251	-0.100	-1.183
H13	2.057	1.013	0.188
H14	2.907	-0.545	0.412
H15	-2.656	-0.088	-0.425

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9767	2.4482	2.7767	3.4063	1.4370	2.0131	2.4597	3.3986	2.7498	2.9635	3.3820	2.5979	3.9526	2.6684
H2	0.9767		2.6007	2.5147	3.6241	1.9469	2.8175	2.6269	3.6126	2.4991	3.2616	3.9299	2.8368	4.0854	2.9181
C3	2.4482	2.6007		1.1055	1.1029	1.5315	2.1622	2.5519	2.7495	2.7739	3.9238	4.2666	4.2168	4.7380	1.1009
H4	2.7767	2.5147	1.1055		1.7803	2.1819	3.0881	2.8061	3.0861	2.5701	4.2430	4.8203	4.4599	4.9114	1.7865
H5	3.4063	3.6241	1.1029	1.7803		2.1910	2.5196	2.8288	2.5718	3.1593	4.2464	4.4598	4.7781	4.9521	1.7890
C6	1.4370	1.9469	1.5315	2.1819	2.1910		1.1068	1.5387	2.1663	2.1590	2.5619	2.8669	2.7739	3.5216	2.1761
H7	2.0131	2.8175	2.1622	3.0881	2.5196	1.1068		2.1626	2.5197	3.0701	2.7776	2.6346	3.0646	3.8092	2.5077
C8	2.4597	2.6269	2.5519	2.8061	2.8288	1.5387	2.1626		1.1059	1.1092	1.5311	2.1850	2.1725	2.1917	3.5053
H9	3.3986	3.6126	2.7495	3.0861	2.5718	2.1663	2.5197	1.1059		1.7667	2.1801	2.5209	3.0920	2.5585	3.7691
H10	2.7498	2.4991	2.7739	2.5701	3.1593	2.1590	3.0701	1.1092	1.7667		2.1771	3.0994	2.5601	2.5012	3.7725
C11	2.9635	3.2616	3.9238	4.2430	4.2464	2.5619	2.7776	1.5311	2.1801	2.1771		1.1033	1.1011	1.1016	4.7317
H12	3.3820	3.9299	4.2666	4.8203	4.4598	2.8669	2.6346	2.1850	2.5209	3.0994	1.1033		1.7769	1.7812	4.9644
H13	2.5979	2.8368	4.2168	4.4599	4.7781	2.7739	3.0646	2.1725	3.0920	2.5601	1.1011	1.7769		1.7891	4.8787
H14	3.9526	4.0854	4.7380	4.9114	4.9521	3.5216	3.8092	2.1917	2.5585	2.5012	1.1016	1.7812	1.7891		5.6441
H15	2.6684	2.9181	1.1009	1.7865	1.7890	2.1761	2.5077	3.5053	3.7691	3.7725	4.7317	4.9644	4.8787	5.6441

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	111.083	O1	C6	H7	103.873
O1	C6	C8	111.457	H2	O1	C6	105.954
C3	C6	H7	109.015	C3	C6	C8	112.442
H4	C3	H5	107.451	H4	C3	C6	110.634
H4	C3	H15	108.132	H5	C3	C6	111.511
H5	C3	H15	108.543	C6	C3	H15	110.448
C6	C8	H9	108.898	C6	C8	H10	108.155
C6	C8	C11	113.140	H7	C6	C8	108.562
C8	C11	H12	111.033	C8	C11	H13	110.177
C8	C11	H14	111.668	H9	C8	H10	105.803
H9	C8	C11	110.496	H10	C8	C11	110.059
H12	C11	H13	107.428	H12	C11	H14	107.769
H13	C11	H14	108.622

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

using model chemistry: PBEPBE/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	-0.502
2	H	0.292
3	C	-0.372
4	H	0.107
5	H	0.118
6	C	0.119
7	H	0.114
8	C	-0.216
9	H	0.109
10	H	0.096
11	C	-0.363
12	H	0.119
13	H	0.132
14	H	0.114
15	H	0.132

	x	y	z	Total
	-0.187	-1.146	0.946	1.498
CHELPG
AIM
ESP

	x	y	z
x	8.087	0.089	-0.048
y	0.089	7.036	0.149
z	-0.048	0.149	6.917

<r²>	147.130
(<r²>)^1/2	12.130

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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