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	hartrees
Energy at 0K	-233.607633
Energy at 298.15K	-233.618855
Nuclear repulsion energy	193.665873

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3788	3593	9.74
2	A	3171	3007	31.91
3	A	3168	3004	14.85
4	A	3150	2988	43.97
5	A	3141	2979	36.16
6	A	3099	2939	28.50
7	A	3084	2925	27.08
8	A	3078	2919	24.08
9	A	3063	2905	18.54
10	A	3040	2883	21.83
11	A	1542	1462	6.99
12	A	1530	1451	12.58
13	A	1528	1449	1.42
14	A	1526	1447	4.99
15	A	1512	1434	0.56
16	A	1451	1376	37.27
17	A	1437	1363	17.07
18	A	1432	1358	9.87
19	A	1416	1343	3.41
20	A	1364	1294	2.29
21	A	1342	1272	4.84
22	A	1280	1214	5.24
23	A	1209	1146	23.76
24	A	1156	1096	22.60
25	A	1113	1055	74.59
26	A	1072	1016	1.01
27	A	1020	967	18.09
28	A	992	941	9.86
29	A	946	897	7.25
30	A	831	788	5.38
31	A	785	745	0.62
32	A	501	475	14.35
33	A	466	441	7.25
34	A	376	357	14.25
35	A	307	291	111.43
36	A	256	242	0.45
37	A	237	224	1.93
38	A	220	209	0.07
39	A	119	113	0.10

Atom	x (Å)	y (Å)	z (Å)
O1	-0.512	1.403	0.057
H2	-0.636	1.421	1.016
C3	-1.797	-0.655	-0.004
H4	-1.945	-0.713	1.081
H5	-1.821	-1.676	-0.396
C6	-0.481	0.037	-0.332
H7	-0.359	0.073	-1.421
C8	0.723	-0.690	0.268
H9	0.703	-1.737	-0.056
H10	0.605	-0.710	1.362
C11	2.054	-0.049	-0.100
H12	2.226	-0.096	-1.181
H13	2.067	1.005	0.189
H14	2.891	-0.553	0.393
H15	-2.635	-0.098	-0.432

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9671	2.4268	2.7531	3.3763	1.4209	1.9944	2.4385	3.3688	2.7225	2.9523	3.3577	2.6118	3.9386	2.6462
H2	0.9671		2.5877	2.5039	3.6039	1.9386	2.7990	2.6190	3.5939	2.4898	3.2627	3.9141	2.8569	4.0893	2.8985
C3	2.4268	2.5877		1.0972	1.0945	1.5229	2.1460	2.5352	2.7253	2.7648	3.9003	4.2290	4.2095	4.7058	1.0930
H4	2.7531	2.5039	1.0972		1.7682	2.1691	3.0653	2.7893	3.0588	2.5661	4.2231	4.7852	4.4543	4.8871	1.7735
H5	3.3763	3.6039	1.0945	1.7682		2.1758	2.4994	2.8082	2.5474	3.1485	4.2135	4.4148	4.7583	4.9072	1.7760
C6	1.4209	1.9386	1.5229	2.1691	2.1758		1.0964	1.5287	2.1506	2.1466	2.5471	2.8397	2.7743	3.4983	2.1610
H7	1.9944	2.7990	2.1460	3.0653	2.4994	1.0964		2.1467	2.5042	3.0482	2.7543	2.6020	3.0570	3.7742	2.4873
C8	2.4385	2.6190	2.5352	2.7893	2.8082	1.5287	2.1467		1.0971	1.1003	1.5230	2.1708	2.1640	2.1755	3.4810
H9	3.3688	3.5939	2.7253	3.0588	2.5474	2.1506	2.5042	1.0971		1.7542	2.1633	2.5060	3.0724	2.5277	3.7379
H10	2.7225	2.4898	2.7648	2.5661	3.1485	2.1466	3.0482	1.1003	1.7542		2.1623	3.0774	2.5399	2.4872	3.7544
C11	2.9523	3.2627	3.9003	4.2231	4.2135	2.5471	2.7543	1.5230	2.1633	2.1623		1.0951	1.0928	1.0939	4.7015
H12	3.3577	3.9141	4.2290	4.7852	4.4148	2.8397	2.6020	2.1708	2.5060	3.0774	1.0951		1.7646	1.7683	4.9185
H13	2.6118	2.8569	4.2095	4.4543	4.7583	2.7743	3.0570	2.1640	3.0724	2.5399	1.0928	1.7646		1.7743	4.8691
H14	3.9386	4.0893	4.7058	4.8871	4.9072	3.4983	3.7742	2.1755	2.5277	2.4872	1.0939	1.7683	1.7743		5.6054
H15	2.6462	2.8985	1.0930	1.7735	1.7760	2.1610	2.4873	3.4810	3.7379	3.7544	4.7015	4.9185	4.8691	5.6054

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	111.005	O1	C6	H7	104.057
O1	C6	C8	111.475	H2	O1	C6	107.009
C3	C6	H7	108.949	C3	C6	C8	112.362
H4	C3	H5	107.563	H4	C3	C6	110.718
H4	C3	H15	108.144	H5	C3	C6	111.413
H5	C3	H15	108.565	C6	C3	H15	110.325
C6	C8	H9	108.861	C6	C8	H10	108.377
C6	C8	C11	113.157	H7	C6	C8	108.606
C8	C11	H12	110.965	C8	C11	H13	110.564
C8	C11	H14	111.414	H9	C8	H10	105.939
H9	C8	C11	110.252	H10	C8	C11	109.982
H12	C11	H13	107.516	H12	C11	H14	107.763
H13	C11	H14	108.477

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

using model chemistry: mPW1PW91/6-31G*

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	-0.629
2	H	0.397
3	C	-0.532
4	H	0.156
5	H	0.170
6	C	0.097
7	H	0.167
8	C	-0.328
9	H	0.163
10	H	0.147
11	C	-0.515
12	H	0.168
13	H	0.186
14	H	0.167
15	H	0.187

	x	y	z	Total
	-0.180	-1.243	1.002	1.607
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	145.451
(<r²>)^1/2	12.060

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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