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	hartrees
Energy at 0K	-230.575866
Energy at 298.15K	-230.586453
Nuclear repulsion energy	187.405651

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3472	3213	50.95
2	A	3373	3121	4.75
3	A	3371	3119	3.45
4	A	3371	3119	1.58
5	A	3363	3112	3.83
6	A	3324	3076	4.19
7	A	3229	2988	8.17
8	A	3219	2978	4.18
9	A	3208	2968	3.90
10	A	3200	2961	2.02
11	A	1653	1529	2.86
12	A	1641	1518	1.89
13	A	1638	1515	5.33
14	A	1637	1515	0.64
15	A	1620	1499	0.41
16	A	1548	1433	17.07
17	A	1521	1407	0.80
18	A	1510	1397	0.73
19	A	1449	1341	0.52
20	A	1409	1304	5.24
21	A	1377	1274	13.73
22	A	1333	1233	0.25
23	A	1212	1121	6.41
24	A	1145	1059	11.10
25	A	1121	1037	23.05
26	A	1063	983	3.25
27	A	1040	962	5.24
28	A	1018	942	13.21
29	A	943	873	3.14
30	A	843	780	3.04
31	A	794	735	1.47
32	A	475	440	10.54
33	A	446	413	6.23
34	A	370	343	49.96
35	A	339	314	5.79
36	A	235	218	0.66
37	A	193	179	0.12
38	A	175	162	0.66
39	A	99	92	0.07

Atom	x (Å)	y (Å)	z (Å)
O1	-0.506	1.485	0.059
H2	-0.630	1.394	1.094
C3	-1.860	-0.682	0.003
H4	-1.998	-0.749	1.102
H5	-1.862	-1.710	-0.413
C6	-0.498	0.052	-0.345
H7	-0.384	0.080	-1.459
C8	0.744	-0.741	0.265
H9	0.728	-1.786	-0.114
H10	0.632	-0.786	1.372
C11	2.106	-0.055	-0.099
H12	2.292	-0.113	-1.190
H13	2.078	1.015	0.191
H14	2.948	-0.546	0.427
H15	-2.715	-0.124	-0.428

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		1.0462	2.5565	2.8817	3.5037	1.4891	2.0725	2.5609	3.5004	2.8597	3.0357	3.4560	2.6290	4.0240	2.7767
H2	1.0462		2.6483	2.5420	3.6641	1.9724	2.8821	2.6705	3.6628	2.5347	3.3179	4.0038	2.8796	4.1250	2.9947
C3	2.5565	2.6483		1.1094	1.1089	1.5864	2.2130	2.6178	2.8160	2.8454	4.0160	4.3575	4.2919	4.8288	1.1086
H4	2.8817	2.5420	1.1094		1.7991	2.2332	3.1385	2.8668	3.1601	2.6445	4.3316	4.9056	4.5334	4.9962	1.8011
H5	3.5037	3.6641	1.1089	1.7991		2.2303	2.5469	2.8626	2.6090	3.2037	4.3108	4.5187	4.8287	5.0204	1.8011
C6	1.4891	1.9724	1.5864	2.2332	2.2303		1.1199	1.5949	2.2215	2.2203	2.6170	2.9197	2.8012	3.5820	2.2262
H7	2.0725	2.8821	2.2130	3.1385	2.5469	1.1199		2.2183	2.5553	3.1305	2.8401	2.6967	3.1075	3.8804	2.5574
C8	2.5609	2.6705	2.6178	2.8668	2.8626	1.5949	2.2183		1.1122	1.1131	1.5673	2.2159	2.2059	2.2187	3.5816
H9	3.5004	3.6628	2.8160	3.1601	2.6090	2.2215	2.5553	1.1122		1.7935	2.2120	2.5306	3.1239	2.5997	3.8364
H10	2.8597	2.5347	2.8454	2.6445	3.2037	2.2203	3.1305	1.1131	1.7935		2.2067	3.1265	2.5940	2.5126	3.8581
C11	3.0357	3.3179	4.0160	4.3316	4.3108	2.6170	2.8401	1.5673	2.2120	2.2067		1.1085	1.1091	1.1087	4.8325
H12	3.4560	4.0038	4.3575	4.9056	4.5187	2.9197	2.6967	2.2159	2.5306	3.1265	1.1085		1.7961	1.7989	5.0653
H13	2.6290	2.8796	4.2919	4.5334	4.8287	2.8012	3.1075	2.2059	3.1239	2.5940	1.1091	1.7961		1.8034	4.9652
H14	4.0240	4.1250	4.8288	4.9962	5.0204	3.5820	3.8804	2.2187	2.5997	2.5126	1.1087	1.7989	1.8034		5.7434
H15	2.7767	2.9947	1.1086	1.8011	1.8011	2.2262	2.5574	3.5816	3.8364	3.8581	4.8325	5.0653	4.9652	5.7434

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	112.416	O1	C6	H7	104.298
O1	C6	C8	112.229	H2	O1	C6	100.696
C3	C6	H7	108.485	C3	C6	C8	110.746
H4	C3	H5	108.391	H4	C3	C6	110.620
H4	C3	H15	108.591	H5	C3	C6	110.427
H5	C3	H15	108.625	C6	C3	H15	110.127
C6	C8	H9	108.993	C6	C8	H10	108.851
C6	C8	C11	111.701	H7	C6	C8	108.325
C8	C11	H12	110.648	C8	C11	H13	109.833
C8	C11	H14	110.850	H9	C8	H10	107.401
H9	C8	C11	110.122	H10	C8	C11	109.665
H12	C11	H13	108.178	H12	C11	H14	108.455
H13	C11	H14	108.807

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

using model chemistry: BLYP/STO-3G

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	-0.224
2	H	0.149
3	C	-0.223
4	H	0.065
5	H	0.073
6	C	0.021
7	H	0.069
8	C	-0.135
9	H	0.068
10	H	0.060
11	C	-0.214
12	H	0.070
13	H	0.076
14	H	0.069
15	H	0.075

	x	y	z	Total
	-0.128	-0.975	0.771	1.250
CHELPG
AIM
ESP

	x	y	z
x	4.047	0.004	-0.047
y	0.004	3.866	0.236
z	-0.047	0.236	3.789

<r²>	152.041
(<r²>)^1/2	12.331

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

using model chemistry: BLYP/STO-3G

States and conformations

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