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	hartrees
Energy at 0K	-233.597171
Energy at 298.15K	-233.608414
HF Energy	-233.597171
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3814	3617	10.28
2	A	3167	3004	29.01
3	A	3162	2999	21.63
4	A	3145	2983	50.82
5	A	3139	2977	34.19
6	A	3097	2938	32.21
7	A	3084	2926	20.51
8	A	3072	2914	25.62
9	A	3060	2903	22.60
10	A	3040	2884	24.06
11	A	1541	1462	7.16
12	A	1539	1460	9.49
13	A	1533	1454	2.52
14	A	1527	1448	7.27
15	A	1511	1433	0.60
16	A	1455	1380	18.51
17	A	1445	1371	31.45
18	A	1438	1364	19.58
19	A	1425	1351	3.34
20	A	1368	1297	2.54
21	A	1350	1280	3.66
22	A	1283	1217	5.26
23	A	1212	1150	24.51
24	A	1156	1097	24.21
25	A	1119	1061	74.36
26	A	1071	1015	1.70
27	A	1022	970	16.15
28	A	1003	952	9.91
29	A	946	897	6.72
30	A	835	792	5.58
31	A	785	744	0.48
32	A	506	480	11.85
33	A	472	448	7.60
34	A	383	363	13.97
35	A	306	290	116.80
36	A	257	244	1.80
37	A	239	227	0.15
38	A	234	222	0.53
39	A	104	98	0.17

Atom	x (Å)	y (Å)	z (Å)
O1	-0.519	1.405	0.058
H2	-0.647	1.419	1.016
C3	-1.800	-0.659	-0.007
H4	-1.948	-0.715	1.080
H5	-1.818	-1.682	-0.398
C6	-0.481	0.035	-0.333
H7	-0.356	0.077	-1.421
C8	0.727	-0.687	0.274
H9	0.708	-1.737	-0.046
H10	0.610	-0.699	1.369
C11	2.061	-0.047	-0.103
H12	2.221	-0.094	-1.187
H13	2.077	1.006	0.189
H14	2.900	-0.557	0.382
H15	-2.639	-0.105	-0.438

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9666	2.4297	2.7531	3.3793	1.4252	1.9947	2.4437	3.3739	2.7237	2.9648	3.3621	2.6294	3.9545	2.6493
H2	0.9666		2.5872	2.5003	3.6033	1.9401	2.7978	2.6213	3.5945	2.4883	3.2766	3.9201	2.8764	4.1089	2.8991
C3	2.4297	2.5872		1.0981	1.0952	1.5259	2.1509	2.5425	2.7301	2.7756	3.9106	4.2288	4.2239	4.7170	1.0936
H4	2.7531	2.5003	1.0981		1.7706	2.1705	3.0686	2.7935	3.0599	2.5745	4.2330	4.7859	4.4673	4.9001	1.7760
H5	3.3793	3.6033	1.0952	1.7706		2.1765	2.5047	2.8134	2.5506	3.1593	4.2193	4.4108	4.7682	4.9119	1.7780
C6	1.4252	1.9401	1.5259	2.1705	2.1765		1.0964	1.5317	2.1523	2.1503	2.5534	2.8365	2.7851	3.5053	2.1651
H7	1.9947	2.7978	2.1509	3.0686	2.5047	1.0964		2.1518	2.5126	3.0530	2.7562	2.5940	3.0622	3.7757	2.4916
C8	2.4437	2.6213	2.5425	2.7935	2.8134	1.5317	2.1518		1.0977	1.1008	1.5272	2.1722	2.1671	2.1796	3.4887
H9	3.3739	3.5945	2.7301	3.0599	2.5506	2.1523	2.5126	1.0977		1.7566	2.1654	2.5081	3.0745	2.5257	3.7437
H10	2.7237	2.4883	2.7756	2.5745	3.1593	2.1503	3.0530	1.1008	1.7566		2.1672	3.0807	2.5401	2.4969	3.7648
C11	2.9648	3.2766	3.9106	4.2330	4.2193	2.5534	2.7562	1.5272	2.1654	2.1672		1.0960	1.0932	1.0947	4.7120
H12	3.3621	3.9201	4.2288	4.7859	4.4108	2.8365	2.5940	2.1722	2.5081	3.0807	1.0960		1.7670	1.7707	4.9172
H13	2.6294	2.8764	4.2239	4.4673	4.7682	2.7851	3.0622	2.1671	3.0745	2.5401	1.0932	1.7670		1.7768	4.8851
H14	3.9545	4.1089	4.7170	4.9001	4.9119	3.5053	3.7757	2.1796	2.5257	2.4969	1.0947	1.7707	1.7768		5.6169
H15	2.6493	2.8991	1.0936	1.7760	1.7780	2.1651	2.4916	3.4887	3.7437	3.7648	4.7120	4.9172	4.8851	5.6169

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	110.793	O1	C6	H7	103.802
O1	C6	C8	111.415	H2	O1	C6	106.843
C3	C6	H7	109.123	C3	C6	C8	112.515
H4	C3	H5	107.665	H4	C3	C6	110.560
H4	C3	H15	108.257	H5	C3	C6	111.213
H5	C3	H15	108.645	C6	C3	H15	110.400
C6	C8	H9	108.756	C6	C8	H10	108.424
C6	C8	C11	113.181	H7	C6	C8	108.790
C8	C11	H12	110.736	C8	C11	H13	110.494
C8	C11	H14	111.397	H9	C8	H10	106.074
H9	C8	C11	110.093	H10	C8	C11	110.049
H12	C11	H13	107.634	H12	C11	H14	107.854
H13	C11	H14	108.600

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

using model chemistry: wB97X-D/6-31G*

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	-0.634
2	H	0.396
3	C	-0.510
4	H	0.147
5	H	0.163
6	C	0.114
7	H	0.157
8	C	-0.309
9	H	0.154
10	H	0.137
11	C	-0.494
12	H	0.161
13	H	0.178
14	H	0.161
15	H	0.180

	x	y	z	Total
	-0.160	-1.262	1.011	1.625
CHELPG
AIM
ESP

	x	y	z
x	7.495	0.056	-0.049
y	0.056	6.666	0.141
z	-0.049	0.141	6.667

<r²>	145.763
(<r²>)^1/2	12.073

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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