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	hartrees
Energy at 0K	-233.496430
Energy at 298.15K	-233.488620
HF Energy	-233.692294
Nuclear repulsion energy	193.003953

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3791	3658	10.37
2	A	3122	3013	29.97
3	A	3118	3009	18.61
4	A	3101	2992	45.62
5	A	3092	2983	33.29
6	A	3049	2942	26.43
7	A	3036	2930	28.86
8	A	3029	2923	38.99
9	A	3021	2915	5.33
10	A	2997	2892	17.21
11	A	1510	1457	4.21
12	A	1496	1444	6.21
13	A	1495	1443	3.64
14	A	1493	1441	3.61
15	A	1478	1426	0.49
16	A	1423	1373	38.69
17	A	1405	1356	8.86
18	A	1402	1353	2.60
19	A	1388	1339	2.56
20	A	1340	1294	2.49
21	A	1323	1277	6.97
22	A	1262	1218	5.24
23	A	1182	1140	15.86
24	A	1131	1092	21.87
25	A	1094	1056	62.10
26	A	1042	1005	6.07
27	A	1000	965	14.12
28	A	977	943	9.72
29	A	922	890	10.95
30	A	814	786	4.81
31	A	772	745	0.51
32	A	492	475	10.57
33	A	459	443	6.03
34	A	371	358	9.43
35	A	291	281	96.12
36	A	251	242	0.59
37	A	232	223	2.40
38	A	217	209	0.05
39	A	117	113	0.10

Atom	x (Å)	y (Å)	z (Å)
O1	-0.513	1.409	0.058
H2	-0.653	1.436	1.011
C3	-1.805	-0.659	-0.005
H4	-1.952	-0.723	1.081
H5	-1.827	-1.679	-0.403
C6	-0.483	0.036	-0.332
H7	-0.361	0.073	-1.423
C8	0.726	-0.692	0.270
H9	0.706	-1.740	-0.056
H10	0.610	-0.713	1.364
C11	2.064	-0.049	-0.101
H12	2.236	-0.096	-1.182
H13	2.075	1.005	0.189
H14	2.900	-0.553	0.392
H15	-2.644	-0.101	-0.430

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9641	2.4388	2.7681	3.3868	1.4276	1.9998	2.4494	3.3790	2.7334	2.9655	3.3706	2.6228	3.9519	2.6562
H2	0.9641		2.5971	2.5201	3.6158	1.9472	2.8044	2.6421	3.6152	2.5169	3.2898	3.9373	2.8814	4.1189	2.8981
C3	2.4388	2.5971		1.0976	1.0949	1.5289	2.1517	2.5464	2.7339	2.7763	3.9178	4.2462	4.2256	4.7230	1.0933
H4	2.7681	2.5201	1.0976		1.7692	2.1750	3.0712	2.7985	3.0641	2.5772	4.2401	4.8012	4.4716	4.9036	1.7742
H5	3.3868	3.6158	1.0949	1.7692		2.1797	2.5013	2.8185	2.5568	3.1610	4.2290	4.4291	4.7721	4.9236	1.7768
C6	1.4276	1.9472	1.5289	2.1750	2.1797		1.0980	1.5347	2.1549	2.1520	2.5586	2.8515	2.7840	3.5095	2.1675
H7	1.9998	2.8044	2.1517	3.0712	2.5013	1.0980		2.1525	2.5086	3.0538	2.7643	2.6134	3.0654	3.7843	2.4954
C8	2.4494	2.6421	2.5464	2.7985	2.8185	1.5347	2.1525		1.0975	1.1005	1.5300	2.1779	2.1693	2.1817	3.4925
H9	3.3790	3.6152	2.7339	3.0641	2.5568	2.1549	2.5086	1.0975		1.7553	2.1698	2.5128	3.0774	2.5348	3.7476
H10	2.7334	2.5169	2.7763	2.5772	3.1610	2.1520	3.0538	1.1005	1.7553		2.1684	3.0836	2.5453	2.4933	3.7653
C11	2.9655	3.2898	3.9178	4.2401	4.2290	2.5586	2.7643	1.5300	2.1698	2.1684		1.0958	1.0931	1.0941	4.7194
H12	3.3706	3.9373	4.2462	4.8012	4.4291	2.8515	2.6134	2.1779	2.5128	3.0836	1.0958		1.7656	1.7689	4.9372
H13	2.6228	2.8814	4.2256	4.4716	4.7721	2.7840	3.0654	2.1693	3.0774	2.5453	1.0931	1.7656		1.7754	4.8855
H14	3.9519	4.1189	4.7230	4.9036	4.9236	3.5095	3.7843	2.1817	2.5348	2.4933	1.0941	1.7689	1.7754		5.6227
H15	2.6562	2.8981	1.0933	1.7742	1.7768	2.1675	2.4954	3.4925	3.7476	3.7653	4.7194	4.9372	4.8855	5.6227

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	111.418	O1	C6	H7	103.995
O1	C6	C8	111.734	H2	O1	C6	107.891
C3	C6	H7	108.625	C3	C6	C8	112.341
H4	C3	H5	107.640	H4	C3	C6	110.631
H4	C3	H15	108.136	H5	C3	C6	111.480
H5	C3	H15	108.562	C6	C3	H15	110.280
C6	C8	H9	109.029	C6	C8	H10	108.307
C6	C8	C11	113.205	H7	C6	C8	108.296
C8	C11	H12	110.971	C8	C11	H13	110.664
C8	C11	H14	111.273	H9	C8	H10	106.112
H9	C8	C11	110.079	H10	C8	C11	109.849
H12	C11	H13	107.594	H12	C11	H14	107.766
H13	C11	H14	108.434

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

using model chemistry: G4

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	-0.429
2	H	0.274
3	C	-0.400
4	H	0.104
5	H	0.114
6	C	0.157
7	H	0.086
8	C	-0.173
9	H	0.094
10	H	0.082
11	C	-0.377
12	H	0.113
13	H	0.127
14	H	0.107
15	H	0.122

	x	y	z	Total
	-0.195	-1.117	0.908	1.452
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>	146.548
(<r²>)^1/2	12.106

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

using model chemistry: G4

States and conformations

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