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	hartrees
Energy at 0K	-233.379628
Energy at 298.15K	-233.390832
HF Energy	-233.379628
Nuclear repulsion energy	185.292178

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3826	3647	17.37
2	A'	3149	3002	34.38
3	A'	3070	2926	51.00
4	A'	3066	2922	16.26
5	A'	3051	2908	22.92
6	A'	2996	2856	58.31
7	A'	1556	1483	3.27
8	A'	1536	1464	6.02
9	A'	1523	1452	1.29
10	A'	1516	1445	0.12
11	A'	1488	1418	7.87
12	A'	1440	1372	3.21
13	A'	1416	1349	4.55
14	A'	1332	1269	31.06
15	A'	1264	1205	41.48
16	A'	1143	1089	16.18
17	A'	1111	1059	52.69
18	A'	1091	1039	19.31
19	A'	1034	986	1.80
20	A'	924	881	13.92
21	A'	444	423	13.01
22	A'	399	380	0.10
23	A'	186	177	2.53
24	A"	3144	2997	54.36
25	A"	3119	2973	38.19
26	A"	3084	2939	5.34
27	A"	3027	2885	60.80
28	A"	1527	1455	7.89
29	A"	1342	1279	0.03
30	A"	1333	1270	1.18
31	A"	1264	1204	0.11
32	A"	1202	1146	2.45
33	A"	965	920	0.04
34	A"	822	784	1.60
35	A"	752	717	2.76
36	A"	296	282	128.60
37	A"	255	243	0.87
38	A"	118	112	2.58
39	A"	113	108	3.55

Atom	x (Å)	y (Å)	z (Å)
C1	1.355	-0.341	0.000
C2	0.000	0.339	0.000
C3	-1.163	-0.646	0.000
C4	-2.521	0.045	0.000
O5	2.350	0.664	0.000
H6	1.442	-0.990	0.887
H7	1.442	-0.990	-0.887
H8	-0.059	0.994	0.880
H9	-0.059	0.994	-0.880
H10	-1.087	-1.303	0.878
H11	-1.087	-1.303	-0.878
H12	-3.341	-0.681	0.000
H13	-2.640	0.682	0.884
H14	-2.640	0.682	-0.884
H15	3.210	0.227	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5155	2.5364	3.8949	1.4138	1.1034	1.1034	2.1336	2.1336	2.7676	2.7676	4.7083	4.2167	4.2167	1.9405
C2	1.5155		1.5246	2.5383	2.3721	2.1529	2.1529	1.0980	1.0980	2.1563	2.1563	3.4936	2.8047	2.8047	3.2123
C3	2.5364	1.5246		1.5238	3.7494	2.7740	2.7740	2.1640	2.1640	1.0992	1.0992	2.1784	2.1741	2.1741	4.4599
C4	3.8949	2.5383	1.5238		4.9101	4.1915	4.1915	2.7814	2.7814	2.1552	2.1552	1.0953	1.0963	1.0963	5.7344
O5	1.4138	2.3721	3.7494	4.9101		2.0850	2.0850	2.5855	2.5855	4.0560	4.0560	5.8478	5.0670	5.0670	0.9652
H6	1.1034	2.1529	2.7740	4.1915	2.0850		1.7748	2.4881	3.0517	2.5487	3.1004	4.8751	4.4113	4.7537	2.3226
H7	1.1034	2.1529	2.7740	4.1915	2.0850	1.7748		3.0517	2.4881	3.1004	2.5487	4.8751	4.7537	4.4113	2.3226
H8	2.1336	1.0980	2.1640	2.7814	2.5855	2.4881	3.0517		1.7592	2.5163	3.0694	3.7884	2.5991	3.1410	3.4714
H9	2.1336	1.0980	2.1640	2.7814	2.5855	3.0517	2.4881	1.7592		3.0694	2.5163	3.7884	3.1410	2.5991	3.4714
H10	2.7676	2.1563	1.0992	2.1552	4.0560	2.5487	3.1004	2.5163	3.0694		1.7562	2.4979	2.5204	3.0753	4.6453
H11	2.7676	2.1563	1.0992	2.1552	4.0560	3.1004	2.5487	3.0694	2.5163	1.7562		2.4979	3.0753	2.5204	4.6453
H12	4.7083	3.4936	2.1784	1.0953	5.8478	4.8751	4.8751	3.7884	3.7884	2.4979	2.4979		1.7701	1.7701	6.6142
H13	4.2167	2.8047	2.1741	1.0963	5.0670	4.4113	4.7537	2.5991	3.1410	2.5204	3.0753	1.7701		1.7681	5.9338
H14	4.2167	2.8047	2.1741	1.0963	5.0670	4.7537	4.4113	3.1410	2.5991	3.0753	2.5204	1.7701	1.7681		5.9338
H15	1.9405	3.2123	4.4599	5.7344	0.9652	2.3226	2.3226	3.4714	3.4714	4.6453	4.6453	6.6142	5.9338	5.9338

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.091	C1	C2	H8	108.386
C1	C2	H9	108.386	C1	O5	H15	107.815
C2	C1	O5	108.098	C2	C1	H6	109.582
C2	C1	H7	109.582	C2	C3	C4	112.752
C2	C3	H10	109.469	C2	C3	H11	109.469
C3	C2	H8	110.139	C3	C2	H9	110.139
C3	C4	H12	111.501	C3	C4	H13	111.097
C3	C4	H14	111.097	C4	C3	H10	109.441
C4	C3	H11	109.441	O5	C1	H6	111.247
O5	C1	H7	111.247	H6	C1	H7	107.074
H8	C2	H9	106.460	H10	C3	H11	106.049
H12	C4	H13	107.737	H12	C4	H14	107.737
H13	C4	H14	107.488

All results from a given calculation for C₄H₁₀O (1-Butanol)

using model chemistry: PBE1PBE/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	C	-0.078
2	C	-0.323
3	C	-0.327
4	C	-0.518
5	O	-0.633
6	H	0.141
7	H	0.141
8	H	0.175
9	H	0.175
10	H	0.163
11	H	0.163
12	H	0.171
13	H	0.172
14	H	0.172
15	H	0.407

	x	y	z	Total
	0.327	-1.500	0.000	1.536
CHELPG
AIM
ESP

	x	y	z
x	8.224	0.069	0.000
y	0.069	6.564	0.000
z	0.000	0.000	6.212

<r²>	185.781
(<r²>)^1/2	13.630

All results from a given calculation for C4H10O (1-Butanol)

using model chemistry: PBE1PBE/6-31G**

States and conformations

All results from a given calculation for C₄H₁₀O (1-Butanol)