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	hartrees
Energy at 0K	-233.634610
Energy at 298.15K	-233.645812
Nuclear repulsion energy	193.459181

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3784	3643	6.15
2	A	3127	3010	40.24
3	A	3124	3007	19.59
4	A	3106	2990	62.54
5	A	3099	2983	40.71
6	A	3062	2948	27.60
7	A	3050	2936	20.65
8	A	3040	2927	30.70
9	A	3026	2913	24.99
10	A	3004	2892	24.64
11	A	1521	1464	8.84
12	A	1509	1453	19.58
13	A	1507	1451	0.73
14	A	1505	1449	5.12
15	A	1488	1432	0.78
16	A	1435	1382	42.11
17	A	1416	1363	13.22
18	A	1411	1358	10.24
19	A	1397	1345	4.10
20	A	1350	1300	4.37
21	A	1328	1278	3.09
22	A	1268	1220	8.63
23	A	1188	1144	19.58
24	A	1141	1099	21.59
25	A	1102	1061	74.51
26	A	1055	1016	2.57
27	A	1007	970	18.78
28	A	983	946	11.29
29	A	930	895	10.57
30	A	821	791	5.61
31	A	775	746	0.55
32	A	498	479	17.34
33	A	461	444	8.19
34	A	376	362	15.44
35	A	299	288	118.35
36	A	256	246	0.42
37	A	235	226	3.01
38	A	218	210	0.06
39	A	118	114	0.11

Atom	x (Å)	y (Å)	z (Å)
O1	-0.522	1.405	0.057
H2	-0.662	1.435	1.011
C3	-1.794	-0.664	-0.009
H4	-1.950	-0.723	1.076
H5	-1.816	-1.685	-0.400
C6	-0.480	0.034	-0.331
H7	-0.355	0.074	-1.419
C8	0.727	-0.681	0.277
H9	0.707	-1.735	-0.028
H10	0.613	-0.684	1.371
C11	2.059	-0.049	-0.105
H12	2.236	-0.121	-1.183
H13	2.075	1.010	0.159
H14	2.895	-0.541	0.400
H15	-2.633	-0.111	-0.440

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9638	2.4290	2.7570	3.3807	1.4250	1.9946	2.4411	3.3729	2.7160	2.9671	3.3872	2.6294	3.9475	2.6455
H2	0.9638		2.5933	2.5139	3.6135	1.9481	2.8018	2.6352	3.6057	2.4988	3.2939	3.9533	2.8977	4.1145	2.8946
C3	2.4290	2.5933		1.0970	1.0943	1.5224	2.1462	2.5372	2.7213	2.7743	3.9032	4.2327	4.2195	4.7091	1.0926
H4	2.7570	2.5139	1.0970		1.7672	2.1707	3.0666	2.7935	3.0498	2.5795	4.2331	4.7941	4.4772	4.8954	1.7711
H5	3.3807	3.6135	1.0943	1.7672		2.1782	2.5035	2.8160	2.5506	3.1680	4.2163	4.4130	4.7665	4.9137	1.7737
C6	1.4250	1.9481	1.5224	2.1707	2.1782		1.0962	1.5290	2.1522	2.1465	2.5507	2.8507	2.7792	3.5014	2.1601
H7	1.9946	2.8018	2.1462	3.0666	2.5035	1.0962		2.1489	2.5176	3.0493	2.7515	2.6089	3.0455	3.7755	2.4863
C8	2.4411	2.6352	2.5372	2.7935	2.8160	1.5290	2.1489		1.0972	1.1003	1.5233	2.1732	2.1666	2.1767	3.4819
H9	3.3729	3.6057	2.7213	3.0498	2.5506	2.1522	2.5176	1.0972		1.7524	2.1624	2.5055	3.0732	2.5295	3.7363
H10	2.7160	2.4988	2.7743	2.5795	3.1680	2.1465	3.0493	1.1003	1.7524		2.1621	3.0784	2.5455	2.4849	3.7601
C11	2.9671	3.2939	3.9032	4.2331	4.2163	2.5507	2.7515	1.5233	2.1624	2.1621		1.0949	1.0922	1.0937	4.7041
H12	3.3872	3.9533	4.2327	4.7941	4.4130	2.8507	2.6089	2.1732	2.5055	3.0784	1.0949		1.7628	1.7658	4.9249
H13	2.6294	2.8977	4.2195	4.4772	4.7665	2.7792	3.0455	2.1666	3.0732	2.5455	1.0922	1.7628		1.7710	4.8767
H14	3.9475	4.1145	4.7091	4.8954	4.9137	3.5014	3.7755	2.1767	2.5295	2.4849	1.0937	1.7658	1.7710		5.6080
H15	2.6455	2.8946	1.0926	1.7711	1.7737	2.1601	2.4863	3.4819	3.7363	3.7601	4.7041	4.9249	4.8767	5.6080

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	110.950	O1	C6	H7	103.819
O1	C6	C8	111.405	H2	O1	C6	107.704
C3	C6	H7	109.000	C3	C6	C8	112.495
H4	C3	H5	107.498	H4	C3	C6	110.883
H4	C3	H15	107.970	H5	C3	C6	111.650
H5	C3	H15	108.400	C6	C3	H15	110.308
C6	C8	H9	108.963	C6	C8	H10	108.342
C6	C8	C11	113.367	H7	C6	C8	108.764
C8	C11	H12	111.150	C8	C11	H13	110.788
C8	C11	H14	111.505	H9	C8	H10	105.772
H9	C8	C11	110.156	H10	C8	C11	109.943
H12	C11	H13	107.418	H12	C11	H14	107.576
H13	C11	H14	108.236

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

using model chemistry: B3PW91/6-311G*

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	-0.548
2	H	0.377
3	C	-0.647
4	H	0.200
5	H	0.219
6	C	-0.039
7	H	0.213
8	C	-0.440
9	H	0.214
10	H	0.195
11	C	-0.645
12	H	0.217
13	H	0.231
14	H	0.219
15	H	0.235

	x	y	z	Total
	-0.189	-1.282	1.018	1.648
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>	146.271
(<r²>)^1/2	12.094

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

using model chemistry: B3PW91/6-311G*

States and conformations

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