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	hartrees
Energy at 0K	-233.561676
Energy at 298.15K	-233.572675
Nuclear repulsion energy	191.399232

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3634	3615	4.28
2	A	3044	3027	30.62
3	A	3038	3022	21.93
4	A	3023	3006	46.77
5	A	3012	2995	37.66
6	A	2968	2951	34.00
7	A	2962	2946	24.75
8	A	2952	2935	44.36
9	A	2943	2927	5.75
10	A	2919	2903	17.10
11	A	1474	1466	3.17
12	A	1460	1452	6.64
13	A	1458	1450	1.70
14	A	1457	1449	3.56
15	A	1440	1432	0.64
16	A	1383	1376	35.65
17	A	1366	1358	5.65
18	A	1364	1357	2.25
19	A	1340	1333	1.57
20	A	1304	1296	1.83
21	A	1286	1279	9.12
22	A	1229	1222	4.85
23	A	1139	1133	9.07
24	A	1091	1085	19.38
25	A	1058	1052	50.35
26	A	999	994	8.77
27	A	968	962	10.82
28	A	949	944	15.23
29	A	883	878	16.74
30	A	789	785	4.47
31	A	746	742	1.04
32	A	476	473	10.20
33	A	444	442	5.61
34	A	360	358	10.08
35	A	290	288	86.59
36	A	244	243	0.60
37	A	224	223	2.36
38	A	211	210	0.05
39	A	114	113	0.11

Atom	x (Å)	y (Å)	z (Å)
O1	-0.517	1.425	0.058
H2	-0.656	1.441	1.022
C3	-1.820	-0.665	-0.004
H4	-1.966	-0.734	1.088
H5	-1.845	-1.689	-0.409
C6	-0.487	0.034	-0.334
H7	-0.366	0.077	-1.432
C8	0.733	-0.700	0.270
H9	0.714	-1.754	-0.061
H10	0.616	-0.724	1.371
C11	2.080	-0.049	-0.101
H12	2.259	-0.100	-1.188
H13	2.084	1.013	0.187
H14	2.921	-0.552	0.401
H15	-2.664	-0.100	-0.427

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9749	2.4634	2.7973	3.4181	1.4459	2.0146	2.4749	3.4111	2.7621	2.9907	3.4032	2.6368	3.9809	2.6779
H2	0.9749		2.6158	2.5401	3.6419	1.9620	2.8227	2.6611	3.6412	2.5355	3.3120	3.9694	2.8967	4.1417	2.9170
C3	2.4634	2.6158		1.1044	1.1021	1.5402	2.1680	2.5678	2.7582	2.7973	3.9492	4.2839	4.2530	4.7594	1.1001
H4	2.7973	2.5401	1.1044		1.7799	2.1907	3.0930	2.8204	3.0886	2.5968	4.2722	4.8402	4.5017	4.9382	1.7852
H5	3.4181	3.6419	1.1021	1.7799		2.1953	2.5208	2.8440	2.5833	3.1866	4.2654	4.4694	4.8057	4.9667	1.7877
C6	1.4459	1.9620	1.5402	2.1907	2.1953		1.1051	1.5468	2.1707	2.1674	2.5791	2.8785	2.8000	3.5354	2.1828
H7	2.0146	2.8227	2.1680	3.0930	2.5208	1.1051		2.1698	2.5292	3.0758	2.7877	2.6421	3.0819	3.8159	2.5137
C8	2.4749	2.6611	2.5678	2.8204	2.8440	1.5468	2.1698		1.1046	1.1074	1.5412	2.1936	2.1828	2.1968	3.5193
H9	3.4111	3.6412	2.7582	3.0886	2.5833	2.1707	2.5292	1.1046		1.7662	2.1850	2.5281	3.0970	2.5555	3.7784
H10	2.7621	2.5355	2.7973	2.5968	3.1866	2.1674	3.0758	1.1074	1.7662		2.1833	3.1042	2.5643	2.5070	3.7918
C11	2.9907	3.3120	3.9492	4.2722	4.2654	2.5791	2.7877	1.5412	2.1850	2.1833		1.1026	1.0999	1.1009	4.7554
H12	3.4032	3.9694	4.2839	4.8402	4.4694	2.8785	2.6421	2.1936	2.5281	3.1042	1.1026		1.7768	1.7798	4.9808
H13	2.6368	2.8967	4.2530	4.5017	4.8057	2.8000	3.0819	2.1828	3.0970	2.5643	1.0999	1.7768		1.7871	4.9150
H14	3.9809	4.1417	4.7594	4.9382	4.9667	3.5354	3.8159	2.1968	2.5555	2.5070	1.1009	1.7798	1.7871		5.6640
H15	2.6779	2.9170	1.1001	1.7852	1.7877	2.1828	2.5137	3.5193	3.7784	3.7918	4.7554	4.9808	4.9150	5.6640

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	111.128	O1	C6	H7	103.511
O1	C6	C8	111.538	H2	O1	C6	106.661
C3	C6	H7	108.974	C3	C6	C8	112.570
H4	C3	H5	107.544	H4	C3	C6	110.786
H4	C3	H15	108.147	H5	C3	C6	111.292
H5	C3	H15	108.540	C6	C3	H15	110.417
C6	C8	H9	108.762	C6	C8	H10	108.356
C6	C8	C11	113.275	H7	C6	C8	108.672
C8	C11	H12	111.052	C8	C11	H13	110.361
C8	C11	H14	111.406	H9	C8	H10	105.961
H9	C8	C11	110.253	H10	C8	C11	109.954
H12	C11	H13	107.552	H12	C11	H14	107.748
H13	C11	H14	108.588

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

using model chemistry: BLYP/6-31G(2df,p)

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	-0.379
2	H	0.254
3	C	-0.363
4	H	0.090
5	H	0.099
6	C	0.156
7	H	0.068
8	C	-0.134
9	H	0.076
10	H	0.066
11	C	-0.339
12	H	0.098
13	H	0.111
14	H	0.091
15	H	0.106

	x	y	z	Total
	-0.195	-1.076	0.878	1.402
CHELPG
AIM
ESP

	x	y	z
x	8.425	0.099	-0.054
y	0.099	7.236	0.138
z	-0.054	0.138	7.022

<r²>	148.767
(<r²>)^1/2	12.197

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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