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	hartrees
Energy at 0K	-232.187792
Energy at 298.15K	-232.199317
Nuclear repulsion energy	193.732917

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4153	3781	36.40
2	A	3253	2962	59.77
3	A	3249	2958	31.50
4	A	3230	2941	128.10
5	A	3224	2936	17.17
6	A	3199	2913	15.28
7	A	3185	2900	19.00
8	A	3166	2883	28.79
9	A	3156	2874	44.29
10	A	3141	2860	22.84
11	A	1603	1460	6.50
12	A	1594	1451	8.09
13	A	1592	1450	6.23
14	A	1591	1449	0.13
15	A	1581	1439	0.27
16	A	1540	1402	36.07
17	A	1527	1390	20.08
18	A	1518	1382	8.46
19	A	1504	1369	3.57
20	A	1432	1304	1.50
21	A	1426	1298	6.20
22	A	1350	1229	8.81
23	A	1279	1165	27.06
24	A	1224	1114	28.90
25	A	1181	1075	72.79
26	A	1115	1015	3.59
27	A	1075	979	10.70
28	A	1049	956	7.57
29	A	995	906	10.31
30	A	873	795	6.16
31	A	825	752	0.70
32	A	531	483	9.59
33	A	496	452	7.74
34	A	403	367	6.36
35	A	297	271	122.36
36	A	273	249	1.94
37	A	252	229	2.74
38	A	236	215	0.15
39	A	118	108	0.15

Atom	x (Å)	y (Å)	z (Å)
O1	-0.543	1.396	0.057
H2	-0.708	1.457	0.984
C3	-1.789	-0.677	-0.011
H4	-1.955	-0.726	1.068
H5	-1.779	-1.698	-0.395
C6	-0.480	0.037	-0.328
H7	-0.351	0.068	-1.410
C8	0.731	-0.663	0.288
H9	0.710	-1.714	-0.010
H10	0.627	-0.651	1.379
C11	2.069	-0.045	-0.110
H12	2.214	-0.094	-1.191
H13	2.124	1.001	0.186
H14	2.896	-0.578	0.361
H15	-2.626	-0.145	-0.462

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9437	2.4192	2.7422	3.3618	1.4140	1.9880	2.4328	3.3539	2.7031	2.9884	3.3738	2.6994	3.9774	2.6429
H2	0.9437		2.5910	2.5159	3.6059	1.9470	2.7909	2.6554	3.6135	2.5263	3.3418	3.9595	2.9772	4.1857	2.8879
C3	2.4192	2.5910		1.0935	1.0908	1.5242	2.1397	2.5376	2.7057	2.7876	3.9108	4.2137	4.2619	4.7010	1.0893
H4	2.7422	2.5159	1.0935		1.7653	2.1699	3.0571	2.7977	3.0402	2.6022	4.2485	4.7841	4.5166	4.9051	1.7688
H5	3.3618	3.6059	1.0908	1.7653		2.1681	2.4873	2.7990	2.5182	3.1670	4.1975	4.3757	4.7802	4.8663	1.7699
C6	1.4140	1.9470	1.5242	2.1699	2.1681		1.0904	1.5283	2.1407	2.1472	2.5596	2.8318	2.8236	3.5000	2.1585
H7	1.9880	2.7909	2.1397	3.0571	2.4873	1.0904		2.1430	2.5028	3.0418	2.7501	2.5800	3.0897	3.7554	2.4739
C8	2.4328	2.6554	2.5376	2.7977	2.7990	1.5283	2.1430		1.0926	1.0951	1.5273	2.1711	2.1728	2.1683	3.4788
H9	3.3539	3.6135	2.7057	3.0402	2.5182	2.1407	2.5028	1.0926		1.7511	2.1548	2.5062	3.0676	2.4918	3.7143
H10	2.7031	2.5263	2.7876	2.6022	3.1670	2.1472	3.0418	1.0951	1.7511		2.1594	3.0712	2.5277	2.4878	3.7721
C11	2.9884	3.3418	3.9108	4.2485	4.1975	2.5596	2.7501	1.5273	2.1548	2.1594		1.0918	1.0888	1.0908	4.7099
H12	3.3738	3.9595	4.2137	4.7841	4.3757	2.8318	2.5800	2.1711	2.5062	3.0712	1.0918		1.7624	1.7634	4.8953
H13	2.6994	2.9772	4.2619	4.5166	4.7802	2.8236	3.0897	2.1728	3.0676	2.5277	1.0888	1.7624		1.7664	4.9295
H14	3.9774	4.1857	4.7010	4.9051	4.8663	3.5000	3.7554	2.1683	2.4918	2.4878	1.0908	1.7634	1.7664		5.6004
H15	2.6429	2.8879	1.0893	1.7688	1.7699	2.1585	2.4739	3.4788	3.7143	3.7721	4.7099	4.8953	4.9295	5.6004

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	110.786	O1	C6	H7	104.340
O1	C6	C8	111.490	H2	O1	C6	109.730
C3	C6	H7	108.701	C3	C6	C8	112.463
H4	C3	H5	107.843	H4	C3	C6	110.905
H4	C3	H15	108.267	H5	C3	C6	110.923
H5	C3	H15	108.556	C6	C3	H15	110.253
C6	C8	H9	108.379	C6	C8	H10	108.736
C6	C8	C11	113.791	H7	C6	C8	108.683
C8	C11	H12	110.882	C8	C11	H13	111.208
C8	C11	H14	110.726	H9	C8	H10	106.344
H9	C8	C11	109.555	H10	C8	C11	109.760
H12	C11	H13	107.841	H12	C11	H14	107.782
H13	C11	H14	108.270

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

using model chemistry: HF/aug-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	-0.753
2	H	0.106
3	C	0.618
4	H	-0.081
5	H	-0.044
6	C	0.271
7	H	-0.317
8	C	0.277
9	H	-0.142
10	H	-0.173
11	C	0.433
12	H	-0.070
13	H	-0.038
14	H	-0.062
15	H	-0.026

	x	y	z	Total
	-0.162	-1.399	0.928	1.687
CHELPG
AIM
ESP

	x	y	z
x	8.740	0.131	-0.070
y	0.131	7.644	0.049
z	-0.070	0.049	7.340

<r²>	146.628
(<r²>)^1/2	12.109

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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