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	hartrees
Energy at 0K	-232.394494
Energy at 298.15K	-232.405833
Nuclear repulsion energy	192.053878

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3443	3322	1.94
2	A	3142	3032	18.00
3	A	3132	3022	19.29
4	A	3117	3007	60.71
5	A	3109	3000	21.64
6	A	3084	2976	9.22
7	A	3073	2965	15.82
8	A	3055	2948	24.10
9	A	3041	2934	17.78
10	A	3024	2918	15.48
11	A	1582	1526	7.26
12	A	1563	1508	11.55
13	A	1559	1505	3.91
14	A	1559	1504	7.07
15	A	1543	1489	1.24
16	A	1454	1403	1.41
17	A	1453	1402	22.30
18	A	1412	1363	33.66
19	A	1401	1352	3.45
20	A	1379	1330	1.63
21	A	1365	1317	2.75
22	A	1294	1249	6.08
23	A	1202	1159	5.09
24	A	1135	1095	21.77
25	A	1100	1061	46.30
26	A	1038	1001	13.46
27	A	1011	976	3.41
28	A	1008	972	29.29
29	A	912	880	18.63
30	A	835	806	6.72
31	A	778	751	2.90
32	A	489	472	13.80
33	A	447	431	6.91
34	A	374	361	87.80
35	A	352	340	51.53
36	A	261	252	2.34
37	A	245	236	0.96
38	A	228	220	0.01
39	A	138	134	0.24

Atom	x (Å)	y (Å)	z (Å)
O1	-0.450	1.431	0.054
H2	-0.581	1.438	1.043
C3	-1.830	-0.622	0.013
H4	-1.938	-0.680	1.104
H5	-1.904	-1.638	-0.391
C6	-0.483	0.018	-0.352
H7	-0.374	0.058	-1.440
C8	0.713	-0.749	0.248
H9	0.706	-1.780	-0.127
H10	0.578	-0.798	1.339
C11	2.045	-0.050	-0.085
H12	2.266	-0.133	-1.156
H13	1.947	1.011	0.159
H14	2.879	-0.483	0.476
H15	-2.649	-0.017	-0.387

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9977	2.4741	2.7880	3.4245	1.4705	2.0309	2.4782	3.4173	2.7705	2.9047	3.3598	2.4353	3.8631	2.6691
H2	0.9977		2.6208	2.5167	3.6428	1.9934	2.8490	2.6629	3.6582	2.5363	3.2223	3.9257	2.7115	3.9981	2.9053
C3	2.4741	2.6208		1.0981	1.0953	1.5357	2.1666	2.5570	2.7916	2.7547	3.9188	4.2879	4.1177	4.7344	1.0939
H4	2.7880	2.5167	1.0981		1.7760	2.1739	3.0765	2.7870	3.1175	2.5300	4.2049	4.8047	4.3415	4.8626	1.7803
H5	3.4245	3.6428	1.0953	1.7760		2.1823	2.5131	2.8365	2.6274	3.1397	4.2676	4.4989	4.7063	4.9968	1.7836
C6	1.4705	1.9934	1.5357	2.1739	2.1823		1.0947	1.5417	2.1669	2.1562	2.5428	2.8680	2.6740	3.4985	2.1665
H7	2.0309	2.8490	2.1666	3.0765	2.5131	1.0947		2.1640	2.5039	3.0600	2.7753	2.6628	2.9757	3.8146	2.5072
C8	2.4782	2.6629	2.5570	2.7870	2.8365	1.5417	2.1640		1.0968	1.1004	1.5413	2.1823	2.1519	2.1948	3.4984
H9	3.4173	3.6582	2.7916	3.1175	2.6274	2.1669	2.5039	1.0968		1.7687	2.1885	2.4909	3.0682	2.6020	3.7987
H10	2.7705	2.5363	2.7547	2.5300	3.1397	2.1562	3.0600	1.1004	1.7687		2.1775	3.0847	2.5576	2.4782	3.7419
C11	2.9047	3.2223	3.9188	4.2049	4.2676	2.5428	2.7753	1.5413	2.1885	2.1775		1.0963	1.0934	1.0946	4.7037
H12	3.3598	3.9257	4.2879	4.8047	4.4989	2.8680	2.6628	2.1823	2.4909	3.0847	1.0963		1.7723	1.7777	4.9758
H13	2.4353	2.7115	4.1177	4.3415	4.7063	2.6740	2.9757	2.1519	3.0682	2.5576	1.0934	1.7723		1.7897	4.7405
H14	3.8631	3.9981	4.7344	4.8626	4.9968	3.4985	3.8146	2.1948	2.6020	2.4782	1.0946	1.7777	1.7897		5.6144
H15	2.6691	2.9053	1.0939	1.7803	1.7836	2.1665	2.5072	3.4984	3.7987	3.7419	4.7037	4.9758	4.7405	5.6144

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	110.752	O1	C6	H7	103.722
O1	C6	C8	110.696	H2	O1	C6	106.144
C3	C6	H7	109.768	C3	C6	C8	112.382
H4	C3	H5	108.129	H4	C3	C6	110.140
H4	C3	H15	108.622	H5	C3	C6	110.971
H5	C3	H15	109.118	C6	C3	H15	109.808
C6	C8	H9	109.260	C6	C8	H10	108.226
C6	C8	C11	111.135	H7	C6	C8	109.158
C8	C11	H12	110.525	C8	C11	H13	108.322
C8	C11	H14	111.629	H9	C8	H10	107.214
H9	C8	C11	110.982	H10	C8	C11	109.904
H12	C11	H13	108.072	H12	C11	H14	108.465
H13	C11	H14	109.764

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

using model chemistry: B3LYP/3-21G

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	-0.537
2	H	0.325
3	C	-0.565
4	H	0.177
5	H	0.188
6	C	0.019
7	H	0.208
8	C	-0.394
9	H	0.185
10	H	0.174
11	C	-0.551
12	H	0.185
13	H	0.203
14	H	0.180
15	H	0.205

	x	y	z	Total
	-0.359	-1.313	1.024	1.703
CHELPG
AIM
ESP

	x	y	z
x	7.082	0.063	-0.065
y	0.063	6.321	0.218
z	-0.065	0.218	6.318

<r²>	146.572
(<r²>)^1/2	12.107

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

using model chemistry: B3LYP/3-21G

States and conformations

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