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	hartrees
Energy at 0K	-233.576354
Energy at 298.15K	-233.587304
Nuclear repulsion energy	190.682967

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3634	3627	8.66
2	A	3037	3032	44.70
3	A	3036	3031	10.25
4	A	3018	3012	56.27
5	A	3011	3005	38.05
6	A	2974	2968	30.26
7	A	2963	2957	20.65
8	A	2957	2952	30.30
9	A	2946	2940	22.56
10	A	2927	2922	19.66
11	A	1443	1440	5.77
12	A	1434	1432	14.02
13	A	1432	1429	0.42
14	A	1431	1428	1.33
15	A	1417	1414	0.33
16	A	1359	1356	30.06
17	A	1349	1346	12.54
18	A	1345	1343	3.15
19	A	1331	1329	3.24
20	A	1279	1277	1.00
21	A	1272	1270	5.02
22	A	1209	1207	6.97
23	A	1127	1124	9.10
24	A	1087	1085	14.14
25	A	1045	1043	51.72
26	A	996	994	3.97
27	A	962	960	13.69
28	A	940	938	15.52
29	A	872	870	25.06
30	A	787	785	6.41
31	A	737	736	1.25
32	A	479	478	7.09
33	A	445	444	5.31
34	A	365	364	4.51
35	A	266	265	94.63
36	A	245	245	4.70
37	A	218	218	4.36
38	A	202	202	0.27
39	A	109	109	0.19

Atom	x (Å)	y (Å)	z (Å)
O1	-0.558	1.433	0.055
H2	-0.737	1.470	1.015
C3	-1.805	-0.698	-0.016
H4	-1.971	-0.759	1.078
H5	-1.791	-1.731	-0.412
C6	-0.484	0.028	-0.329
H7	-0.348	0.076	-1.427
C8	0.744	-0.667	0.300
H9	0.721	-1.739	0.016
H10	0.636	-0.637	1.404
C11	2.094	-0.048	-0.116
H12	2.246	-0.131	-1.209
H13	2.137	1.023	0.149
H14	2.936	-0.563	0.382
H15	-2.657	-0.161	-0.468

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9770	2.4702	2.8016	3.4279	1.4586	2.0200	2.4835	3.4200	2.7449	3.0422	3.4510	2.7275	4.0369	2.6865
H2	0.9770		2.6276	2.5487	3.6601	1.9875	2.8383	2.6974	3.6634	2.5459	3.4057	4.0512	3.0347	4.2456	2.9227
C3	2.4702	2.6276		1.1082	1.1065	1.5393	2.1713	2.5692	2.7321	2.8252	3.9544	4.2614	4.3048	4.7595	1.1042
H4	2.8016	2.5487	1.1082		1.7887	2.1931	3.0997	2.8265	3.0552	2.6306	4.2963	4.8386	4.5734	4.9599	1.7944
H5	3.4279	3.6601	1.1065	1.7887		2.1929	2.5257	2.8406	2.5485	3.2235	4.2449	4.4155	4.8306	4.9338	1.7941
C6	1.4586	1.9875	1.5393	2.1931	2.1929		1.1074	1.5454	2.1661	2.1687	2.5884	2.8734	2.8445	3.5429	2.1850
H7	2.0200	2.8383	2.1713	3.0997	2.5257	1.1074		2.1741	2.5531	3.0813	2.7743	2.6115	3.0913	3.8031	2.5112
C8	2.4835	2.6974	2.5692	2.8265	2.8406	1.5454	2.1741		1.1085	1.1104	1.5422	2.1953	2.1955	2.1954	3.5235
H9	3.4200	3.6634	2.7321	3.0552	2.5485	2.1661	2.5531	1.1085		1.7740	2.1825	2.5322	3.1068	2.5344	3.7595
H10	2.7449	2.5459	2.8252	2.6306	3.2235	2.1687	3.0813	1.1104	1.7740		2.1874	3.1111	2.5662	2.5175	3.8182
C11	3.0422	3.4057	3.9544	4.2963	4.2449	2.5884	2.7743	1.5422	2.1825	2.1874		1.1069	1.1042	1.1055	4.7653
H12	3.4510	4.0512	4.2614	4.8386	4.4155	2.8734	2.6115	2.1953	2.5322	3.1111	1.1069		1.7864	1.7873	4.9588
H13	2.7275	3.0347	4.3048	4.5734	4.8306	2.8445	3.0913	2.1955	3.1068	2.5662	1.1042	1.7864		1.7912	4.9762
H14	4.0369	4.2456	4.7595	4.9599	4.9338	3.5429	3.8031	2.1954	2.5344	2.5175	1.1055	1.7873	1.7912		5.6712
H15	2.6865	2.9227	1.1042	1.7944	1.7941	2.1850	2.5112	3.5235	3.7595	3.8182	4.7653	4.9588	4.9762	5.6712

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	110.946	O1	C6	H7	103.002
O1	C6	C8	111.494	H2	O1	C6	107.733
C3	C6	H7	109.154	C3	C6	C8	112.791
H4	C3	H5	107.729	H4	C3	C6	110.808
H4	C3	H15	108.401	H5	C3	C6	110.893
H5	C3	H15	108.501	C6	C3	H15	110.414
C6	C8	H9	108.283	C6	C8	H10	108.372
C6	C8	C11	113.921	H7	C6	C8	108.961
C8	C11	H12	110.859	C8	C11	H13	111.034
C8	C11	H14	110.947	H9	C8	H10	106.161
H9	C8	C11	109.763	H10	C8	C11	110.033
H12	C11	H13	107.789	H12	C11	H14	107.772
H13	C11	H14	108.307

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

using model chemistry: BLYP/aug-cc-pVDZ

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	-0.486
2	H	0.076
3	C	1.122
4	H	-0.332
5	H	-0.327
6	C	0.914
7	H	-0.802
8	C	1.277
9	H	-0.538
10	H	-0.573
11	C	0.957
12	H	-0.330
13	H	-0.299
14	H	-0.343
15	H	-0.317

	x	y	z	Total
	-0.138	-1.401	0.827	1.632
CHELPG
AIM
ESP

	x	y	z
x	10.332	0.176	-0.086
y	0.176	8.942	0.046
z	-0.086	0.046	8.386

<r²>	150.810
(<r²>)^1/2	12.280

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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