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	hartrees
Energy at 0K	-233.679448
Energy at 298.15K	-233.690688
Nuclear repulsion energy	192.654806

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3743	3631	11.19
2	A	3120	3026	30.50
3	A	3116	3022	17.66
4	A	3098	3005	47.48
5	A	3089	2997	35.95
6	A	3046	2955	29.70
7	A	3030	2939	30.90
8	A	3028	2937	30.64
9	A	3017	2926	16.14
10	A	2992	2902	21.71
11	A	1482	1438	5.34
12	A	1468	1424	0.08
13	A	1466	1422	17.15
14	A	1464	1420	0.79
15	A	1452	1408	0.49
16	A	1414	1372	40.86
17	A	1393	1351	4.83
18	A	1388	1346	8.16
19	A	1379	1338	1.79
20	A	1329	1289	2.24
21	A	1312	1272	7.12
22	A	1252	1214	5.74
23	A	1177	1142	18.96
24	A	1130	1097	21.24
25	A	1092	1059	60.44
26	A	1047	1016	4.10
27	A	999	969	17.04
28	A	973	943	9.65
29	A	922	894	11.22
30	A	817	792	5.09
31	A	775	752	0.68
32	A	495	480	12.95
33	A	464	450	7.23
34	A	375	364	15.20
35	A	316	306	93.01
36	A	256	248	0.37
37	A	238	231	2.65
38	A	227	220	0.03
39	A	122	118	0.10

Atom	x (Å)	y (Å)	z (Å)
O1	-0.511	1.410	0.057
H2	-0.636	1.431	1.019
C3	-1.807	-0.656	-0.003
H4	-1.952	-0.722	1.090
H5	-1.839	-1.682	-0.405
C6	-0.484	0.034	-0.333
H7	-0.363	0.073	-1.430
C8	0.727	-0.695	0.267
H9	0.707	-1.749	-0.062
H10	0.607	-0.718	1.368
C11	2.064	-0.049	-0.099
H12	2.243	-0.098	-1.187
H13	2.068	1.014	0.187
H14	2.906	-0.551	0.403
H15	-2.650	-0.088	-0.425

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9703	2.4393	2.7729	3.3965	1.4306	2.0057	2.4510	3.3886	2.7389	2.9640	3.3779	2.6133	3.9553	2.6554
H2	0.9703		2.6013	2.5234	3.6275	1.9494	2.8137	2.6345	3.6175	2.5073	3.2758	3.9365	2.8605	4.1056	2.9061
C3	2.4393	2.6013		1.1052	1.1024	1.5280	2.1565	2.5480	2.7421	2.7772	3.9190	4.2564	4.2238	4.7314	1.1006
H4	2.7729	2.5234	1.1052		1.7805	2.1797	3.0835	2.8022	3.0747	2.5741	4.2417	4.8140	4.4709	4.9091	1.7850
H5	3.3965	3.6275	1.1024	1.7805		2.1875	2.5112	2.8294	2.5695	3.1710	4.2412	4.4479	4.7834	4.9440	1.7887
C6	1.4306	1.9494	1.5280	2.1797	2.1875		1.1049	1.5346	2.1614	2.1561	2.5594	2.8609	2.7826	3.5175	2.1717
H7	2.0057	2.8137	2.1565	3.0835	2.5112	1.1049		2.1577	2.5172	3.0657	2.7706	2.6235	3.0682	3.7995	2.5031
C8	2.4510	2.6345	2.5480	2.8022	2.8294	1.5346	2.1577		1.1050	1.1083	1.5293	2.1840	2.1738	2.1884	3.4998
H9	3.3886	3.6175	2.7421	3.0747	2.5695	2.1614	2.5172	1.1050		1.7662	2.1756	2.5205	3.0903	2.5472	3.7633
H10	2.7389	2.5073	2.7772	2.5741	3.1710	2.1561	3.0657	1.1083	1.7662		2.1731	3.0968	2.5552	2.4988	3.7714
C11	2.9640	3.2758	3.9190	4.2417	4.2412	2.5594	2.7706	1.5293	2.1756	2.1731		1.1034	1.1006	1.1015	4.7252
H12	3.3779	3.9365	4.2564	4.8140	4.4479	2.8609	2.6235	2.1840	2.5205	3.0968	1.1034		1.7759	1.7808	4.9524
H13	2.6133	2.8605	4.2238	4.4709	4.7834	2.7826	3.0682	2.1738	3.0903	2.5552	1.1006	1.7759		1.7877	4.8839
H14	3.9553	4.1056	4.7314	4.9091	4.9440	3.5175	3.7995	2.1884	2.5472	2.4988	1.1015	1.7808	1.7877		5.6364
H15	2.6554	2.9061	1.1006	1.7850	1.7887	2.1717	2.5031	3.4998	3.7633	3.7714	4.7252	4.9524	4.8839	5.6364

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	111.031	O1	C6	H7	103.829
O1	C6	C8	111.456	H2	O1	C6	107.008
C3	C6	H7	108.922	C3	C6	C8	112.606
H4	C3	H5	107.518	H4	C3	C6	110.720
H4	C3	H15	108.042	H5	C3	C6	111.509
H5	C3	H15	108.568	C6	C3	H15	110.363
C6	C8	H9	108.854	C6	C8	H10	108.259
C6	C8	C11	113.307	H7	C6	C8	108.568
C8	C11	H12	111.076	C8	C11	H13	110.432
C8	C11	H14	111.543	H9	C8	H10	105.883
H9	C8	C11	110.317	H10	C8	C11	109.932
H12	C11	H13	107.367	H12	C11	H14	107.731
H13	C11	H14	108.543

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

using model chemistry: B3LYP/cc-pVDZ

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	-0.268
2	H	0.133
3	C	0.024
4	H	0.004
5	H	0.014
6	C	0.052
7	H	0.002
8	C	-0.021
9	H	0.001
10	H	-0.010
11	C	0.000
12	H	0.016
13	H	0.021
14	H	0.010
15	H	0.021

	x	y	z	Total
	-0.184	-1.100	0.904	1.436
CHELPG
AIM
ESP

	x	y	z
x	8.289	0.140	-0.063
y	0.140	7.126	0.115
z	-0.063	0.115	7.059

<r²>	147.066
(<r²>)^1/2	12.127

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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