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	hartrees
Energy at 0K	-233.350211
Energy at 298.15K	-233.361296
Nuclear repulsion energy	192.156945

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3597	3538	2.94
2	A	3076	3025	32.16
3	A	3074	3023	12.91
4	A	3057	3007	39.93
5	A	3045	2994	36.26
6	A	2998	2949	29.77
7	A	2987	2938	29.25
8	A	2981	2932	32.64
9	A	2970	2921	11.25
10	A	2942	2894	21.45
11	A	1492	1467	6.05
12	A	1478	1454	12.85
13	A	1476	1452	1.27
14	A	1475	1451	4.57
15	A	1458	1434	0.60
16	A	1396	1373	37.30
17	A	1383	1360	15.67
18	A	1378	1355	4.72
19	A	1358	1336	3.12
20	A	1317	1296	1.41
21	A	1290	1269	6.16
22	A	1237	1217	4.80
23	A	1157	1138	15.27
24	A	1111	1093	19.66
25	A	1068	1050	64.13
26	A	1032	1015	2.84
27	A	981	965	20.51
28	A	957	941	12.05
29	A	906	891	10.21
30	A	803	789	5.11
31	A	759	747	0.70
32	A	485	477	14.02
33	A	451	444	7.43
34	A	367	360	17.75
35	A	310	304	94.63
36	A	251	247	0.34
37	A	234	230	2.04
38	A	217	214	0.06
39	A	120	118	0.10

Atom	x (Å)	y (Å)	z (Å)
O1	-0.513	1.417	0.057
H2	-0.641	1.418	1.030
C3	-1.809	-0.658	-0.003
H4	-1.955	-0.717	1.092
H5	-1.837	-1.690	-0.396
C6	-0.484	0.035	-0.335
H7	-0.363	0.077	-1.435
C8	0.729	-0.698	0.266
H9	0.709	-1.754	-0.067
H10	0.607	-0.725	1.369
C11	2.067	-0.049	-0.099
H12	2.247	-0.096	-1.187
H13	2.068	1.015	0.191
H14	2.911	-0.550	0.405
H15	-2.655	-0.097	-0.433

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9808	2.4482	2.7759	3.4080	1.4376	2.0116	2.4616	3.4008	2.7501	2.9715	3.3851	2.6151	3.9641	2.6687
H2	0.9808		2.5964	2.5070	3.6221	1.9493	2.8194	2.6338	3.6172	2.5027	3.2800	3.9435	2.8645	4.1087	2.9132
C3	2.4482	2.5964		1.1069	1.1042	1.5320	2.1636	2.5525	2.7472	2.7793	3.9253	4.2630	4.2272	4.7392	1.1023
H4	2.7759	2.5070	1.1069		1.7827	2.1833	3.0903	2.8084	3.0853	2.5769	4.2478	4.8210	4.4716	4.9174	1.7887
H5	3.4080	3.6221	1.1042	1.7827		2.1927	2.5239	2.8290	2.5680	3.1651	4.2453	4.4545	4.7860	4.9479	1.7914
C6	1.4376	1.9493	1.5320	2.1833	2.1927		1.1069	1.5390	2.1668	2.1611	2.5635	2.8641	2.7836	3.5236	2.1772
H7	2.0116	2.8194	2.1636	3.0903	2.5239	1.1069		2.1637	2.5239	3.0726	2.7759	2.6274	3.0708	3.8071	2.5076
C8	2.4616	2.6338	2.5525	2.8084	2.8290	1.5390	2.1637		1.1070	1.1103	1.5315	2.1859	2.1755	2.1917	3.5069
H9	3.4008	3.6172	2.7472	3.0853	2.5680	2.1668	2.5239	1.1070		1.7691	2.1799	2.5234	3.0948	2.5532	3.7681
H10	2.7501	2.5027	2.7793	2.5769	3.1651	2.1611	3.0726	1.1103	1.7691		2.1777	3.1015	2.5592	2.5038	3.7788
C11	2.9715	3.2800	3.9253	4.2478	4.2453	2.5635	2.7759	1.5315	2.1799	2.1777		1.1046	1.1023	1.1031	4.7343
H12	3.3851	3.9435	4.2630	4.8210	4.4545	2.8641	2.6274	2.1859	2.5234	3.1015	1.1046		1.7794	1.7835	4.9600
H13	2.6151	2.8645	4.2272	4.4716	4.7860	2.7836	3.0708	2.1755	3.0948	2.5592	1.1023	1.7794		1.7907	4.8918
H14	3.9641	4.1087	4.7392	4.9174	4.9479	3.5236	3.8071	2.1917	2.5532	2.5038	1.1031	1.7835	1.7907		5.6469
H15	2.6687	2.9132	1.1023	1.7887	1.7914	2.1772	2.5076	3.5069	3.7681	3.7788	4.7343	4.9600	4.8918	5.6469

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	111.020	O1	C6	H7	103.719
O1	C6	C8	111.541	H2	O1	C6	105.874
C3	C6	H7	109.081	C3	C6	C8	112.440
H4	C3	H5	107.461	H4	C3	C6	110.621
H4	C3	H15	108.132	H5	C3	C6	111.530
H5	C3	H15	108.560	C6	C3	H15	110.416
C6	C8	H9	108.853	C6	C8	H10	108.233
C6	C8	C11	113.207	H7	C6	C8	108.624
C8	C11	H12	111.001	C8	C11	H13	110.318
C8	C11	H14	111.558	H9	C8	H10	105.853
H9	C8	C11	110.385	H10	C8	C11	110.023
H12	C11	H13	107.470	H12	C11	H14	107.776
H13	C11	H14	108.577

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

using model chemistry: PBEPBEultrafine/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	-0.577
2	H	0.374
3	C	-0.496
4	H	0.144
5	H	0.156
6	C	0.095
7	H	0.148
8	C	-0.291
9	H	0.146
10	H	0.131
11	C	-0.480
12	H	0.156
13	H	0.171
14	H	0.153
15	H	0.171

	x	y	z	Total
	-0.192	-1.166	0.965	1.526
CHELPG
AIM
ESP

	x	y	z
x	7.947	0.079	-0.053
y	0.079	6.949	0.151
z	-0.053	0.151	6.833

<r²>	147.371
(<r²>)^1/2	12.140

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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