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	hartrees
Energy at 0K	-44.546510
Energy at 298.15K	-44.557603
Nuclear repulsion energy	110.764361

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3629	3536	6.33
2	A	3092	3013	57.02
3	A	3090	3011	32.03
4	A	3069	2991	133.68
5	A	3063	2985	13.91
6	A	3038	2961	8.16
7	A	3010	2933	26.98
8	A	2987	2911	30.29
9	A	2978	2902	47.41
10	A	2960	2885	31.88
11	A	1530	1491	9.38
12	A	1517	1478	13.24
13	A	1516	1477	0.87
14	A	1512	1473	8.22
15	A	1502	1463	0.51
16	A	1429	1393	9.45
17	A	1426	1390	8.88
18	A	1401	1365	31.60
19	A	1389	1354	4.02
20	A	1332	1298	2.20
21	A	1324	1290	5.90
22	A	1251	1219	7.01
23	A	1183	1153	9.08
24	A	1135	1106	17.68
25	A	1074	1046	63.85
26	A	1036	1009	3.56
27	A	1009	983	16.73
28	A	985	959	19.69
29	A	899	876	26.21
30	A	816	796	10.24
31	A	764	744	3.12
32	A	482	470	13.36
33	A	448	436	9.85
34	A	362	353	11.39
35	A	264	258	136.24
36	A	249	242	1.67
37	A	222	216	14.09
38	A	209	203	0.13
39	A	113	110	0.24

Atom	x (Å)	y (Å)	z (Å)
O1	-0.536	1.448	0.026
H2	-0.711	1.527	0.989
C3	-1.824	-0.677	-0.019
H4	-1.983	-0.722	1.070
H5	-1.843	-1.706	-0.404
C6	-0.482	0.014	-0.350
H7	-0.341	0.049	-1.438
C8	0.738	-0.681	0.309
H9	0.715	-1.751	0.050
H10	0.623	-0.624	1.405
C11	2.094	-0.063	-0.113
H12	2.269	-0.197	-1.190
H13	2.108	1.013	0.096
H14	2.928	-0.534	0.425
H15	-2.656	-0.121	-0.467

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9824	2.4851	2.8095	3.4410	1.4841	2.0340	2.4969	3.4354	2.7455	3.0362	3.4713	2.6802	4.0107	2.6832
H2	0.9824		2.6668	2.5852	3.6978	2.0339	2.8655	2.7270	3.6964	2.5647	3.4072	4.0741	3.0013	4.2199	2.9360
C3	2.4851	2.6668		1.1010	1.0989	1.5444	2.1769	2.5824	2.7576	2.8311	3.9668	4.2836	4.2811	4.7745	1.0963
H4	2.8095	2.5852	1.1010		1.7770	2.1925	3.0947	2.8255	3.0624	2.6289	4.2960	4.8433	4.5492	4.9567	1.7818
H5	3.4410	3.6978	1.0989	1.7770		2.1930	2.5308	2.8666	2.5979	3.2435	4.2759	4.4496	4.8220	4.9819	1.7825
C6	1.4841	2.0339	1.5444	2.1925	2.1930		1.0975	1.5506	2.1696	2.1695	2.5884	2.8841	2.8121	3.5397	2.1809
H7	2.0340	2.8655	2.1769	3.0947	2.5308	1.0975		2.1783	2.5628	3.0760	2.7741	2.6325	3.0458	3.8068	2.5163
C8	2.4969	2.7270	2.5824	2.8255	2.8666	1.5506	2.1783		1.1017	1.1040	1.5490	2.1963	2.1893	2.1981	3.5259
H9	3.4354	3.6964	2.7576	3.0624	2.5979	2.1696	2.5628	1.1017		1.7655	2.1865	2.5234	3.0963	2.5535	3.7799
H10	2.7455	2.5647	2.8311	2.6289	3.2435	2.1695	3.0760	1.1040	1.7655		2.1875	3.1028	2.5694	2.5069	3.8086
C11	3.0362	3.4072	3.9668	4.2960	4.2759	2.5884	2.7741	1.5490	2.1865	2.1875		1.0995	1.0961	1.0984	4.7636
H12	3.4713	4.0741	4.2836	4.8433	4.4496	2.8841	2.6325	2.1963	2.5234	3.1028	1.0995		1.7731	1.7764	4.9779
H13	2.6802	3.0013	4.2811	4.5492	4.8220	2.8121	3.0458	2.1893	3.0963	2.5694	1.0961	1.7731		1.7818	4.9293
H14	4.0107	4.2199	4.7745	4.9567	4.9819	3.5397	3.8068	2.1981	2.5535	2.5069	1.0984	1.7764	1.7818		5.6697
H15	2.6832	2.9360	1.0963	1.7818	1.7825	2.1809	2.5163	3.5259	3.7799	3.8086	4.7636	4.9779	4.9293	5.6697

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	110.269	O1	C6	H7	102.950
O1	C6	C8	110.714	H2	O1	C6	109.410
C3	C6	H7	109.814	C3	C6	C8	113.108
H4	C3	H5	107.759	H4	C3	C6	110.841
H4	C3	H15	108.362	H5	C3	C6	111.008
H5	C3	H15	108.580	C6	C3	H15	110.199
C6	C8	H9	108.594	C6	C8	H10	108.455
C6	C8	C11	113.252	H7	C6	C8	109.504
C8	C11	H12	110.906	C8	C11	H13	110.551
C8	C11	H14	111.119	H9	C8	H10	106.342
H9	C8	C11	110.004	H10	C8	C11	109.946
H12	C11	H13	107.718	H12	C11	H14	107.849
H13	C11	H14	108.578

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	-0.467
2	H	0.318
3	C	-0.500
4	H	0.127
5	H	0.142
6	C	0.092
7	H	0.132
8	C	-0.228
9	H	0.125
10	H	0.109
11	C	-0.461
12	H	0.138
13	H	0.160
14	H	0.142
15	H	0.170

	x	y	z	Total
	-0.220	-1.713	1.113	2.055
CHELPG
AIM
ESP

	x	y	z
x	8.390	0.089	-0.084
y	0.089	7.552	0.156
z	-0.084	0.156	7.422

<r²>	126.896
(<r²>)^1/2	11.265

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, (.+/-.)-)