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	hartrees
Energy at 0K	-233.763076
Energy at 298.15K	-233.774270
HF Energy	-233.763076
Nuclear repulsion energy	192.911915

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3783	3652	13.86
2	A	3110	3002	43.77
3	A	3109	3001	9.47
4	A	3090	2983	62.93
5	A	3085	2978	27.25
6	A	3048	2942	28.78
7	A	3037	2932	18.65
8	A	3032	2927	28.51
9	A	3020	2916	16.41
10	A	2997	2894	19.72
11	A	1512	1460	7.58
12	A	1500	1448	15.66
13	A	1499	1447	0.21
14	A	1498	1446	3.40
15	A	1483	1432	0.28
16	A	1424	1374	26.19
17	A	1415	1366	19.53
18	A	1411	1363	5.86
19	A	1394	1346	3.40
20	A	1337	1291	2.25
21	A	1330	1284	5.50
22	A	1261	1217	6.99
23	A	1179	1138	12.44
24	A	1133	1094	18.96
25	A	1093	1055	63.44
26	A	1035	999	7.27
27	A	1004	969	14.14
28	A	984	950	16.16
29	A	917	885	18.68
30	A	819	791	6.32
31	A	773	747	1.07
32	A	498	481	12.21
33	A	466	450	7.87
34	A	378	365	8.42
35	A	285	275	112.23
36	A	256	247	0.42
37	A	233	225	6.41
38	A	215	208	0.08
39	A	118	114	0.16

Atom	x (Å)	y (Å)	z (Å)
O1	-0.540	1.416	0.052
H2	-0.664	1.451	1.010
C3	-1.808	-0.675	-0.002
H4	-1.965	-0.692	1.079
H5	-1.796	-1.706	-0.362
C6	-0.486	0.036	-0.331
H7	-0.366	0.059	-1.416
C8	0.735	-0.686	0.273
H9	0.729	-1.727	-0.063
H10	0.620	-0.698	1.362
C11	2.084	-0.043	-0.101
H12	2.222	-0.050	-1.183
H13	2.121	0.992	0.237
H14	2.918	-0.583	0.351
H15	-2.650	-0.156	-0.462

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9668	2.4459	2.7439	3.3905	1.4327	2.0060	2.4681	3.3909	2.7433	3.0055	3.3617	2.7011	4.0046	2.6813
H2	0.9668		2.6185	2.5086	3.6242	1.9578	2.8128	2.6588	3.6320	2.5276	3.3190	3.9233	2.9267	4.1711	2.9493
C3	2.4459	2.6185		1.0928	1.0918	1.5361	2.1486	2.5571	2.7465	2.7843	3.9434	4.2457	4.2747	4.7395	1.0913
H4	2.7439	2.5086	1.0928		1.7697	2.1688	3.0570	2.8172	3.1030	2.5997	4.2664	4.8022	4.4990	4.9376	1.7700
H5	3.3905	3.6242	1.0918	1.7697		2.1799	2.5047	2.8013	2.5427	3.1342	4.2291	4.4234	4.7941	4.8982	1.7726
C6	1.4327	1.9578	1.5361	2.1688	2.1799		1.0918	1.5418	2.1580	2.1509	2.5814	2.8408	2.8348	3.5266	2.1763
H7	2.0060	2.8128	2.1486	3.0570	2.5047	1.0918		2.1489	2.4940	3.0427	2.7817	2.6007	3.1284	3.7838	2.4848
C8	2.4681	2.6588	2.5571	2.8172	2.8013	1.5418	2.1489		1.0932	1.0951	1.5405	2.1768	2.1772	2.1870	3.5041
H9	3.3909	3.6320	2.7465	3.1030	2.5427	2.1580	2.4940	1.0932		1.7607	2.1615	2.5099	3.0691	2.5044	3.7477
H10	2.7433	2.5276	2.7843	2.5997	3.1342	2.1509	3.0427	1.0951	1.7607		2.1706	3.0765	2.5246	2.5130	3.7831
C11	3.0055	3.3190	3.9434	4.2664	4.2291	2.5814	2.7817	1.5405	2.1615	2.1706		1.0909	1.0892	1.0918	4.7488
H12	3.3617	3.9233	4.2457	4.8022	4.4234	2.8408	2.6007	2.1768	2.5099	3.0765	1.0909		1.7639	1.7674	4.9266
H13	2.7011	2.9267	4.2747	4.4990	4.7941	2.8348	3.1284	2.1772	3.0691	2.5246	1.0892	1.7639		1.7679	4.9573
H14	4.0046	4.1711	4.7395	4.9376	4.8982	3.5266	3.7838	2.1870	2.5044	2.5130	1.0918	1.7674	1.7679		5.6433
H15	2.6813	2.9493	1.0913	1.7700	1.7726	2.1763	2.4848	3.5041	3.7477	3.7831	4.7488	4.9266	4.9573	5.6433

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	110.899	O1	C6	H7	104.426
O1	C6	C8	112.093	H2	O1	C6	107.768
C3	C6	H7	108.506	C3	C6	C8	112.360
H4	C3	H5	108.212	H4	C3	C6	110.029
H4	C3	H15	108.273	H5	C3	C6	110.963
H5	C3	H15	108.571	C6	C3	H15	110.710
C6	C8	H9	108.770	C6	C8	H10	108.116
C6	C8	C11	113.748	H7	C6	C8	108.149
C8	C11	H12	110.461	C8	C11	H13	110.596
C8	C11	H14	111.223	H9	C8	H10	107.136
H9	C8	C11	109.126	H10	C8	C11	109.731
H12	C11	H13	108.012	H12	C11	H14	108.136
H13	C11	H14	108.307

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

using model chemistry: B3LYP/TZVP

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	-0.376
2	H	0.252
3	C	-0.358
4	H	0.098
5	H	0.111
6	C	0.035
7	H	0.110
8	C	-0.226
9	H	0.104
10	H	0.097
11	C	-0.329
12	H	0.105
13	H	0.121
14	H	0.118
15	H	0.139

	x	y	z	Total
	-0.146	-1.421	0.951	1.716
CHELPG
AIM
ESP

	x	y	z
x	8.864	0.140	-0.070
y	0.140	7.720	0.087
z	-0.070	0.087	7.534

<r²>	147.464
(<r²>)^1/2	12.143

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

using model chemistry: B3LYP/TZVP

States and conformations

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