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	hartrees
Energy at 0K	-233.374577
Energy at 298.15K	-233.385590
Nuclear repulsion energy	192.453900

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3678	3640	6.22
2	A	3070	3039	24.43
3	A	3066	3035	14.43
4	A	3052	3021	34.96
5	A	3039	3007	30.42
6	A	2993	2962	22.93
7	A	2978	2948	28.40
8	A	2965	2934	41.64
9	A	2957	2927	7.65
10	A	2936	2905	14.81
11	A	1460	1445	4.64
12	A	1445	1431	11.55
13	A	1444	1429	2.67
14	A	1442	1427	2.22
15	A	1424	1410	0.74
16	A	1377	1363	38.33
17	A	1350	1336	7.19
18	A	1345	1332	4.56
19	A	1334	1321	2.81
20	A	1298	1285	1.38
21	A	1270	1257	5.56
22	A	1220	1208	4.23
23	A	1145	1133	16.28
24	A	1101	1089	18.36
25	A	1057	1046	60.78
26	A	1026	1015	2.14
27	A	969	959	19.60
28	A	942	933	9.31
29	A	896	887	8.92
30	A	793	785	4.38
31	A	749	742	0.69
32	A	479	474	11.45
33	A	444	440	5.25
34	A	360	356	12.02
35	A	290	287	85.82
36	A	244	241	0.44
37	A	225	223	2.40
38	A	213	210	0.11
39	A	117	116	0.11

Atom	x (Å)	y (Å)	z (Å)
O1	-0.504	1.416	0.058
H2	-0.639	1.422	1.022
C3	-1.809	-0.654	-0.003
H4	-1.949	-0.724	1.092
H5	-1.841	-1.679	-0.407
C6	-0.484	0.037	-0.334
H7	-0.363	0.077	-1.434
C8	0.725	-0.702	0.264
H9	0.703	-1.755	-0.073
H10	0.602	-0.734	1.365
C11	2.063	-0.050	-0.097
H12	2.247	-0.101	-1.184
H13	2.055	1.014	0.187
H14	2.906	-0.544	0.411
H15	-2.655	-0.086	-0.420

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9734	2.4475	2.7810	3.4030	1.4337	2.0097	2.4573	3.3951	2.7477	2.9599	3.3784	2.5937	3.9488	2.6659
H2	0.9734		2.5940	2.5152	3.6198	1.9447	2.8138	2.6358	3.6183	2.5105	3.2738	3.9390	2.8499	4.0992	2.9012
C3	2.4475	2.5940		1.1053	1.1026	1.5310	2.1619	2.5492	2.7443	2.7731	3.9200	4.2614	4.2131	4.7347	1.1008
H4	2.7810	2.5152	1.1053		1.7804	2.1814	3.0878	2.7997	3.0747	2.5652	4.2380	4.8141	4.4576	4.9057	1.7866
H5	3.4030	3.6198	1.1026	1.7804		2.1888	2.5141	2.8267	2.5672	3.1623	4.2411	4.4506	4.7730	4.9486	1.7893
C6	1.4337	1.9447	1.5310	2.1814	2.1888		1.1071	1.5380	2.1649	2.1584	2.5589	2.8637	2.7697	3.5188	2.1760
H7	2.0097	2.8138	2.1619	3.0878	2.5141	1.1071		2.1617	2.5186	3.0694	2.7726	2.6286	3.0581	3.8045	2.5108
C8	2.4573	2.6358	2.5492	2.7997	2.8267	1.5380	2.1617		1.1055	1.1087	1.5308	2.1847	2.1719	2.1912	3.5032
H9	3.3951	3.6183	2.7443	3.0747	2.5672	2.1649	2.5186	1.1055		1.7667	2.1803	2.5204	3.0916	2.5595	3.7660
H10	2.7477	2.5105	2.7731	2.5652	3.1623	2.1584	3.0694	1.1087	1.7667		2.1771	3.0992	2.5600	2.5013	3.7697
C11	2.9599	3.2738	3.9200	4.2380	4.2411	2.5589	2.7726	1.5308	2.1803	2.1771		1.1032	1.1010	1.1013	4.7285
H12	3.3784	3.9390	4.2614	4.8141	4.4506	2.8637	2.6286	2.1847	2.5204	3.0992	1.1032		1.7769	1.7809	4.9612
H13	2.5937	2.8499	4.2131	4.4576	4.7730	2.7697	3.0581	2.1719	3.0916	2.5600	1.1010	1.7769		1.7889	4.8742
H14	3.9488	4.0992	4.7347	4.9057	4.9486	3.5188	3.8045	2.1912	2.5595	2.5013	1.1013	1.7809	1.7889		5.6409
H15	2.6659	2.9012	1.1008	1.7866	1.7893	2.1760	2.5108	3.5032	3.7660	3.7697	4.7285	4.9612	4.8742	5.6409

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	111.239	O1	C6	H7	103.808
O1	C6	C8	111.518	H2	O1	C6	106.206
C3	C6	H7	109.009	C3	C6	C8	112.328
H4	C3	H5	107.486	H4	C3	C6	110.629
H4	C3	H15	108.158	H5	C3	C6	111.386
H5	C3	H15	108.594	C6	C3	H15	110.473
C6	C8	H9	108.866	C6	C8	H10	108.181
C6	C8	C11	112.993	H7	C6	C8	108.528
C8	C11	H12	111.031	C8	C11	H13	110.156
C8	C11	H14	111.664	H9	C8	H10	105.861
H9	C8	C11	110.553	H10	C8	C11	110.110
H12	C11	H13	107.439	H12	C11	H14	107.769
H13	C11	H14	108.640

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.398
2	H	0.271
3	C	-0.432
4	H	0.115
5	H	0.126
6	C	0.119
7	H	0.097
8	C	-0.201
9	H	0.106
10	H	0.094
11	C	-0.409
12	H	0.124
13	H	0.136
14	H	0.119
15	H	0.134

	x	y	z	Total
	-0.207	-1.055	0.885	1.392
CHELPG
AIM
ESP

	x	y	z
x	8.428	0.105	-0.055
y	0.105	7.215	0.122
z	-0.055	0.122	7.020

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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