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	hartrees
Energy at 0K	-233.514692
Energy at 298.15K	-233.525876
HF Energy	-233.514692
Nuclear repulsion energy	183.966348

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3683	3527	2.51
2	A'	3135	3002	41.50
3	A'	3060	2930	41.15
4	A'	3047	2919	27.25
5	A'	3030	2902	35.14
6	A'	2996	2869	49.46
7	A'	1566	1500	2.60
8	A'	1551	1486	9.98
9	A'	1540	1475	1.01
10	A'	1536	1471	0.40
11	A'	1468	1406	3.35
12	A'	1456	1394	7.00
13	A'	1414	1354	2.25
14	A'	1347	1290	10.28
15	A'	1259	1206	44.08
16	A'	1139	1091	0.76
17	A'	1095	1049	1.53
18	A'	1048	1003	67.13
19	A'	1010	967	17.12
20	A'	927	887	24.80
21	A'	437	419	16.62
22	A'	403	386	0.20
23	A'	187	179	3.80
24	A"	3132	3000	76.84
25	A"	3113	2982	30.78
26	A"	3065	2936	9.05
27	A"	3035	2906	55.48
28	A"	1542	1477	9.49
29	A"	1349	1292	0.01
30	A"	1340	1284	1.60
31	A"	1270	1216	0.06
32	A"	1198	1148	1.87
33	A"	983	942	0.02
34	A"	843	807	1.33
35	A"	770	737	4.13
36	A"	290	278	167.46
37	A"	246	235	1.20
38	A"	113	108	9.33
39	A"	112	107	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.355	-0.356	0.000
C2	0.000	0.332	0.000
C3	-1.174	-0.655	0.000
C4	-2.536	0.046	0.000
O5	2.367	0.684	0.000
H6	1.453	-0.998	0.890
H7	1.453	-0.998	-0.890
H8	-0.057	0.986	0.880
H9	-0.057	0.986	-0.880
H10	-1.101	-1.312	0.880
H11	-1.101	-1.312	-0.880
H12	-3.358	-0.679	0.000
H13	-2.650	0.683	0.885
H14	-2.650	0.683	-0.885
H15	3.259	0.289	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5194	2.5458	3.9110	1.4513	1.1017	1.1017	2.1371	2.1371	2.7777	2.7777	4.7236	4.2310	4.2310	2.0106
C2	1.5194		1.5339	2.5520	2.3930	2.1619	2.1619	1.0980	1.0980	2.1654	2.1654	3.5070	2.8160	2.8160	3.2592
C3	2.5458	1.5339		1.5320	3.7854	2.7943	2.7943	2.1719	2.1719	1.1002	1.1002	2.1846	2.1806	2.1806	4.5319
C4	3.9110	2.5520	1.5320		4.9442	4.2181	4.2181	2.7940	2.7940	2.1625	2.1625	1.0958	1.0968	1.0968	5.7998
O5	1.4513	2.3930	3.7854	4.9442		2.1110	2.1110	2.5962	2.5962	4.0965	4.0965	5.8850	5.0948	5.0948	0.9754
H6	1.1017	2.1619	2.7943	4.2181	2.1110		1.7791	2.4934	3.0577	2.5728	3.1225	4.9031	4.4344	4.7764	2.3894
H7	1.1017	2.1619	2.7943	4.2181	2.1110	1.7791		3.0577	2.4934	3.1225	2.5728	4.9031	4.7764	4.4344	2.3894
H8	2.1371	1.0980	2.1719	2.7940	2.5962	2.4934	3.0577		1.7608	2.5240	3.0772	3.8009	2.6113	3.1521	3.5005
H9	2.1371	1.0980	2.1719	2.7940	2.5962	3.0577	2.4934	1.7608		3.0772	2.5240	3.8009	3.1521	2.6113	3.5005
H10	2.7777	2.1654	1.1002	2.1625	4.0965	2.5728	3.1225	2.5240	3.0772		1.7597	2.5042	2.5260	3.0816	4.7267
H11	2.7777	2.1654	1.1002	2.1625	4.0965	3.1225	2.5728	3.0772	2.5240	1.7597		2.5042	3.0816	2.5260	4.7267
H12	4.7236	3.5070	2.1846	1.0958	5.8850	4.9031	4.9031	3.8009	3.8009	2.5042	2.5042		1.7718	1.7718	6.6873
H13	4.2310	2.8160	2.1806	1.0968	5.0948	4.4344	4.7764	2.6113	3.1521	2.5260	3.0816	1.7718		1.7703	5.9881
H14	4.2310	2.8160	2.1806	1.0968	5.0948	4.7764	4.4344	3.1521	2.6113	3.0816	2.5260	1.7718	1.7703		5.9881
H15	2.0106	3.2592	4.5319	5.7998	0.9754	2.3894	2.3894	3.5005	3.5005	4.7267	4.7267	6.6873	5.9881	5.9881

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.977	C1	C2	H8	108.399
C1	C2	H9	108.399	C1	O5	H15	110.356
C2	C1	O5	107.304	C2	C1	H6	110.115
C2	C1	H7	110.115	C2	C3	C4	112.688
C2	C3	H10	109.479	C2	C3	H11	109.479
C3	C2	H8	110.118	C3	C2	H9	110.118
C3	C4	H12	111.391	C3	C4	H13	111.019
C3	C4	H14	111.019	C4	C3	H10	109.389
C4	C3	H11	109.389	O5	C1	H6	110.814
O5	C1	H7	110.814	H6	C1	H7	107.695
H8	C2	H9	106.606	H10	C3	H11	106.208
H12	C4	H13	107.816	H12	C4	H14	107.816
H13	C4	H14	107.615

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

using model chemistry: B3PW91/6-31G

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	-0.073
2	C	-0.286
3	C	-0.311
4	C	-0.475
5	O	-0.629
6	H	0.143
7	H	0.143
8	H	0.170
9	H	0.170
10	H	0.152
11	H	0.152
12	H	0.156
13	H	0.159
14	H	0.159
15	H	0.368

	x	y	z	Total
	0.272	-1.828	0.000	1.848
CHELPG
AIM
ESP

	x	y	z
x	8.219	0.131	0.000
y	0.131	6.517	0.000
z	0.000	0.000	6.098

<r²>	188.154
(<r²>)^1/2	13.717

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

using model chemistry: B3PW91/6-31G

States and conformations

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