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	hartrees
Energy at 0K	-233.685586
Energy at 298.15K	-233.696790
Nuclear repulsion energy	192.848782

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3786	3638	7.11
2	A	3133	3010	32.38
3	A	3130	3007	19.92
4	A	3112	2990	48.02
5	A	3102	2981	38.65
6	A	3060	2940	29.61
7	A	3046	2927	38.61
8	A	3044	2925	18.98
9	A	3031	2912	14.98
10	A	3006	2888	21.23
11	A	1524	1465	4.93
12	A	1511	1452	7.79
13	A	1509	1450	2.43
14	A	1508	1449	4.04
15	A	1494	1435	0.48
16	A	1430	1374	30.26
17	A	1421	1365	12.87
18	A	1415	1359	11.48
19	A	1400	1345	2.83
20	A	1346	1294	2.75
21	A	1330	1278	7.26
22	A	1267	1217	5.77
23	A	1187	1140	15.84
24	A	1136	1091	22.02
25	A	1096	1053	69.05
26	A	1046	1005	6.45
27	A	1004	965	14.60
28	A	983	945	11.59
29	A	927	890	11.43
30	A	818	786	5.48
31	A	776	746	0.63
32	A	496	476	13.33
33	A	464	446	7.21
34	A	375	360	14.26
35	A	308	296	104.98
36	A	255	245	0.47
37	A	236	227	1.98
38	A	220	212	0.06
39	A	119	114	0.10

Atom	x (Å)	y (Å)	z (Å)
O1	-0.515	1.411	0.057
H2	-0.635	1.432	1.017
C3	-1.807	-0.658	-0.003
H4	-1.956	-0.714	1.083
H5	-1.831	-1.681	-0.393
C6	-0.484	0.034	-0.334
H7	-0.364	0.070	-1.424
C8	0.727	-0.693	0.268
H9	0.708	-1.741	-0.057
H10	0.610	-0.714	1.363
C11	2.066	-0.049	-0.100
H12	2.239	-0.095	-1.181
H13	2.076	1.005	0.190
H14	2.901	-0.554	0.394
H15	-2.645	-0.102	-0.433

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9679	2.4397	2.7647	3.3901	1.4312	2.0036	2.4520	3.3827	2.7362	2.9685	3.3737	2.6259	3.9551	2.6580
H2	0.9679		2.6043	2.5209	3.6209	1.9498	2.8088	2.6327	3.6095	2.5054	3.2761	3.9272	2.8664	4.1034	2.9148
C3	2.4397	2.6043		1.0978	1.0952	1.5294	2.1522	2.5491	2.7394	2.7771	3.9214	4.2516	4.2288	4.7262	1.0934
H4	2.7647	2.5209	1.0978		1.7692	2.1757	3.0717	2.8043	3.0750	2.5813	4.2444	4.8072	4.4734	4.9087	1.7741
H5	3.3901	3.6209	1.0952	1.7692		2.1817	2.5061	2.8212	2.5624	3.1588	4.2348	4.4388	4.7773	4.9280	1.7767
C6	1.4312	1.9498	1.5294	2.1757	2.1817		1.0978	1.5354	2.1561	2.1529	2.5613	2.8546	2.7877	3.5119	2.1675
H7	2.0036	2.8088	2.1522	3.0717	2.5061	1.0978		2.1535	2.5095	3.0548	2.7693	2.6193	3.0717	3.7888	2.4928
C8	2.4520	2.6327	2.5491	2.8043	2.8212	1.5354	2.1535		1.0979	1.1009	1.5303	2.1783	2.1700	2.1821	3.4946
H9	3.3827	3.6095	2.7394	3.0750	2.5624	2.1561	2.5095	1.0979		1.7553	2.1697	2.5133	3.0780	2.5341	3.7513
H10	2.7362	2.5054	2.7771	2.5813	3.1588	2.1529	3.0548	1.1009	1.7553		2.1685	3.0840	2.5459	2.4930	3.7676
C11	2.9685	3.2761	3.9214	4.2444	4.2348	2.5613	2.7693	1.5303	2.1697	2.1685		1.0959	1.0932	1.0944	4.7223
H12	3.3737	3.9272	4.2516	4.8072	4.4388	2.8546	2.6193	2.1783	2.5133	3.0840	1.0959		1.7655	1.7692	4.9407
H13	2.6259	2.8664	4.2288	4.4734	4.7773	2.7877	3.0717	2.1700	3.0780	2.5459	1.0932	1.7655		1.7757	4.8889
H14	3.9551	4.1034	4.7262	4.9087	4.9280	3.5119	3.7888	2.1821	2.5341	2.4930	1.0944	1.7692	1.7757		5.6256
H15	2.6580	2.9148	1.0934	1.7741	1.7767	2.1675	2.4928	3.4946	3.7513	3.7676	4.7223	4.9407	4.8889	5.6256

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	110.944	O1	C6	H7	104.008
O1	C6	C8	111.435	H2	O1	C6	107.138
C3	C6	H7	108.899	C3	C6	C8	112.555
H4	C3	H5	107.566	H4	C3	C6	110.749
H4	C3	H15	108.125	H5	C3	C6	111.385
H5	C3	H15	108.541	C6	C3	H15	110.360
C6	C8	H9	108.792	C6	C8	H10	108.367
C6	C8	C11	113.327	H7	C6	C8	108.593
C8	C11	H12	111.009	C8	C11	H13	110.510
C8	C11	H14	111.396	H9	C8	H10	105.938
H9	C8	C11	110.205	H10	C8	C11	109.929
H12	C11	H13	107.514	H12	C11	H14	107.753
H13	C11	H14	108.519

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

using model chemistry: B3LYP/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	-0.539
2	H	0.295
3	C	-0.325
4	H	0.091
5	H	0.102
6	C	0.173
7	H	0.096
8	C	-0.179
9	H	0.091
10	H	0.078
11	C	-0.315
12	H	0.102
13	H	0.118
14	H	0.096
15	H	0.116

	x	y	z	Total
	-0.172	-1.210	0.970	1.560
CHELPG
AIM
ESP

	x	y	z
x	7.745	0.069	-0.049
y	0.069	6.814	0.154
z	-0.049	0.154	6.746

<r²>	146.782
(<r²>)^1/2	12.115

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

using model chemistry: B3LYP/6-31G**

States and conformations

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