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	hartrees
Energy at 0K	-44.611177
Energy at 298.15K	-44.622241
Nuclear repulsion energy	111.496317

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3748	3633	5.47
2	A	3102	3007	50.32
3	A	3096	3002	32.99
4	A	3077	2983	94.96
5	A	3071	2977	44.82
6	A	3038	2945	28.58
7	A	3024	2932	22.57
8	A	3015	2922	34.85
9	A	3002	2910	33.68
10	A	2981	2890	27.08
11	A	1519	1472	6.52
12	A	1506	1460	12.65
13	A	1504	1458	0.51
14	A	1502	1456	5.16
15	A	1489	1443	0.40
16	A	1425	1381	37.78
17	A	1414	1371	13.18
18	A	1409	1366	9.78
19	A	1390	1347	3.22
20	A	1331	1290	4.05
21	A	1317	1277	7.04
22	A	1253	1214	7.49
23	A	1170	1134	14.68
24	A	1123	1088	23.44
25	A	1086	1052	67.76
26	A	1027	995	7.38
27	A	990	960	12.28
28	A	971	942	12.66
29	A	910	882	15.43
30	A	807	783	5.93
31	A	762	738	0.64
32	A	485	470	13.20
33	A	454	440	7.99
34	A	367	355	10.03
35	A	268	260	112.12
36	A	250	242	0.48
37	A	226	219	6.78
38	A	213	207	0.17
39	A	114	110	0.09

Atom	x (Å)	y (Å)	z (Å)
O1	-0.531	1.431	0.030
H2	-0.690	1.465	0.989
C3	-1.816	-0.665	-0.018
H4	-1.978	-0.710	1.069
H5	-1.830	-1.695	-0.400
C6	-0.483	0.034	-0.345
H7	-0.347	0.059	-1.435
C8	0.730	-0.678	0.295
H9	0.703	-1.742	0.015
H10	0.615	-0.647	1.392
C11	2.086	-0.062	-0.108
H12	2.258	-0.162	-1.189
H13	2.117	1.006	0.137
H14	2.917	-0.559	0.410
H15	-2.653	-0.116	-0.466

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9721	2.4587	2.7855	3.4118	1.4470	2.0161	2.4713	3.4047	2.7355	3.0158	3.4348	2.6836	3.9988	2.6729
H2	0.9721		2.6110	2.5293	3.6345	1.9667	2.8233	2.6626	3.6297	2.5146	3.3524	4.0093	2.9688	4.1762	2.9106
C3	2.4587	2.6110		1.1008	1.0984	1.5403	2.1653	2.5653	2.7403	2.8106	3.9493	4.2683	4.2757	4.7533	1.0965
H4	2.7855	2.5293	1.1008		1.7750	2.1889	3.0865	2.8173	3.0609	2.6143	4.2810	4.8318	4.5372	4.9419	1.7794
H5	3.4118	3.6345	1.0984	1.7750		2.1922	2.5188	2.8405	2.5671	3.2072	4.2525	4.4362	4.8120	4.9470	1.7815
C6	1.4470	1.9667	1.5403	2.1889	2.1922		1.0994	1.5451	2.1661	2.1644	2.5814	2.8742	2.8166	3.5324	2.1790
H7	2.0161	2.8233	2.1653	3.0865	2.5188	1.0994		2.1676	2.5401	3.0690	2.7746	2.6261	3.0725	3.8002	2.5073
C8	2.4713	2.6626	2.5653	2.8173	2.8405	1.5451	2.1676		1.1008	1.1035	1.5429	2.1914	2.1872	2.1930	3.5130
H9	3.4047	3.6297	2.7403	3.0609	2.5671	2.1661	2.5401	1.1008		1.7619	2.1796	2.5228	3.0928	2.5406	3.7605
H10	2.7355	2.5146	2.8106	2.6143	3.2072	2.1644	3.0690	1.1035	1.7619		2.1807	3.0975	2.5617	2.5042	3.7968
C11	3.0158	3.3524	3.9493	4.2810	4.2525	2.5814	2.7746	1.5429	2.1796	2.1807		1.0989	1.0958	1.0979	4.7530
H12	3.4348	4.0093	4.2683	4.8318	4.4362	2.8742	2.6261	2.1914	2.5228	3.0975	1.0989		1.7717	1.7740	4.9640
H13	2.6836	2.9688	4.2757	4.5372	4.8120	2.8166	3.0725	2.1872	3.0928	2.5617	1.0958	1.7717		1.7789	4.9371
H14	3.9988	4.1762	4.7533	4.9419	4.9470	3.5324	3.8002	2.1930	2.5406	2.5042	1.0979	1.7740	1.7789		5.6558
H15	2.6729	2.9106	1.0965	1.7794	1.7815	2.1790	2.5073	3.5130	3.7605	3.7968	4.7530	4.9640	4.9371	5.6558

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	110.745	O1	C6	H7	103.862
O1	C6	C8	111.327	H2	O1	C6	107.143
C3	C6	H7	109.086	C3	C6	C8	112.492
H4	C3	H5	107.627	H4	C3	C6	110.848
H4	C3	H15	108.151	H5	C3	C6	111.259
H5	C3	H15	108.515	C6	C3	H15	110.331
C6	C8	H9	108.740	C6	C8	H10	108.462
C6	C8	C11	113.429	H7	C6	C8	108.937
C8	C11	H12	110.978	C8	C11	H13	110.828
C8	C11	H14	111.165	H9	C8	H10	106.132
H9	C8	C11	109.941	H10	C8	C11	109.865
H12	C11	H13	107.653	H12	C11	H14	107.710
H13	C11	H14	108.367

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

using model chemistry: B3LYP/CEP-121G*

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	-0.554
2	H	0.384
3	C	-0.554
4	H	0.139
5	H	0.157
6	C	0.149
7	H	0.137
8	C	-0.283
9	H	0.145
10	H	0.125
11	C	-0.520
12	H	0.152
13	H	0.170
14	H	0.167
15	H	0.185

	x	y	z	Total
	-0.187	-1.364	0.988	1.694
CHELPG
AIM
ESP

	x	y	z
x	8.743	0.118	-0.069
y	0.118	7.612	0.109
z	-0.069	0.109	7.521

<r²>	125.559
(<r²>)^1/2	11.205

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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