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	hartrees
Energy at 0K	-233.622247
Energy at 298.15K	-233.633366
HF Energy	-233.622247
Nuclear repulsion energy	186.073875

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3892	3725	30.27
2	A'	3127	2993	36.69
3	A'	3056	2925	57.11
4	A'	3051	2920	19.65
5	A'	3039	2908	19.10
6	A'	2992	2864	56.14
7	A'	1527	1462	2.67
8	A'	1509	1444	5.94
9	A'	1496	1432	0.88
10	A'	1489	1425	0.14
11	A'	1459	1396	5.13
12	A'	1411	1351	2.96
13	A'	1393	1333	3.41
14	A'	1311	1255	22.78
15	A'	1246	1192	35.70
16	A'	1127	1078	8.67
17	A'	1092	1045	57.34
18	A'	1078	1032	36.31
19	A'	1022	978	0.41
20	A'	914	875	12.02
21	A'	436	417	12.20
22	A'	390	373	0.10
23	A'	177	169	2.11
24	A"	3122	2988	61.60
25	A"	3101	2968	34.92
26	A"	3065	2934	3.09
27	A"	3022	2892	44.35
28	A"	1498	1434	7.44
29	A"	1325	1268	0.01
30	A"	1316	1259	0.86
31	A"	1249	1195	0.21
32	A"	1187	1136	1.83
33	A"	953	912	0.02
34	A"	809	775	0.88
35	A"	741	709	2.52
36	A"	273	261	108.96
37	A"	246	236	1.14
38	A"	113	108	3.90
39	A"	109	104	1.57

Atom	x (Å)	y (Å)	z (Å)
C1	1.342	-0.347	0.000
C2	0.000	0.340	0.000
C3	-1.162	-0.637	0.000
C4	-2.511	0.057	0.000
O5	2.349	0.645	0.000
H6	1.428	-0.990	0.883
H7	1.428	-0.990	-0.883
H8	-0.057	0.990	0.874
H9	-0.057	0.990	-0.874
H10	-1.088	-1.289	0.872
H11	-1.088	-1.289	-0.872
H12	-3.330	-0.659	0.000
H13	-2.625	0.691	0.878
H14	-2.625	0.691	-0.878
H15	3.204	0.215	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5083	2.5209	3.8751	1.4141	1.0953	1.0953	2.1244	2.1244	2.7484	2.7484	4.6831	4.1943	4.1943	1.9445
C2	1.5083		1.5180	2.5273	2.3691	2.1418	2.1418	1.0910	1.0910	2.1445	2.1445	3.4769	2.7903	2.7903	3.2062
C3	2.5209	1.5180		1.5179	3.7380	2.7585	2.7585	2.1520	2.1520	1.0918	1.0918	2.1686	2.1628	2.1628	4.4480
C4	3.8751	2.5273	1.5179		4.8962	4.1706	4.1706	2.7670	2.7670	2.1453	2.1453	1.0882	1.0892	1.0892	5.7174
O5	1.4141	2.3691	3.7380	4.8962		2.0745	2.0745	2.5838	2.5838	4.0394	4.0394	5.8275	5.0516	5.0516	0.9565
H6	1.0953	2.1418	2.7585	4.1706	2.0745		1.7659	2.4750	3.0355	2.5331	3.0819	4.8504	4.3877	4.7281	2.3210
H7	1.0953	2.1418	2.7585	4.1706	2.0745	1.7659		3.0355	2.4750	3.0819	2.5331	4.8504	4.7281	4.3877	2.3210
H8	2.1244	1.0910	2.1520	2.7670	2.5838	2.4750	3.0355		1.7488	2.5012	3.0509	3.7677	2.5849	3.1232	3.4641
H9	2.1244	1.0910	2.1520	2.7670	2.5838	3.0355	2.4750	1.7488		3.0509	2.5012	3.7677	3.1232	2.5849	3.4641
H10	2.7484	2.1445	1.0918	2.1453	4.0394	2.5331	3.0819	2.5012	3.0509		1.7449	2.4874	2.5074	3.0582	4.6305
H11	2.7484	2.1445	1.0918	2.1453	4.0394	3.0819	2.5331	3.0509	2.5012	1.7449		2.4874	3.0582	2.5074	4.6305
H12	4.6831	3.4769	2.1686	1.0882	5.8275	4.8504	4.8504	3.7677	3.7677	2.4874	2.4874		1.7589	1.7589	6.5922
H13	4.1943	2.7903	2.1628	1.0892	5.0516	4.3877	4.7281	2.5849	3.1232	2.5074	3.0582	1.7589		1.7568	5.9138
H14	4.1943	2.7903	2.1628	1.0892	5.0516	4.7281	4.3877	3.1232	2.5849	3.0582	2.5074	1.7589	1.7568		5.9138
H15	1.9445	3.2062	4.4480	5.7174	0.9565	2.3210	2.3210	3.4641	3.4641	4.6305	4.6305	6.5922	5.9138	5.9138

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.814	C1	C2	H8	108.563
C1	C2	H9	108.563	C1	O5	H15	108.688
C2	C1	O5	108.284	C2	C1	H6	109.674
C2	C1	H7	109.674	C2	C3	C4	112.704
C2	C3	H10	109.425	C2	C3	H11	109.425
C3	C2	H8	110.070	C3	C2	H9	110.070
C3	C4	H12	111.567	C3	C4	H13	111.040
C3	C4	H14	111.040	C4	C3	H10	109.494
C4	C3	H11	109.494	O5	C1	H6	110.883
O5	C1	H7	110.883	H6	C1	H7	107.437
H8	C2	H9	106.548	H10	C3	H11	106.083
H12	C4	H13	107.755	H12	C4	H14	107.755
H13	C4	H14	107.502

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

using model chemistry: B1B95/cc-pVTZ

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	-0.024
2	C	-0.204
3	C	-0.216
4	C	-0.361
5	O	-0.333
6	H	0.070
7	H	0.070
8	H	0.118
9	H	0.118
10	H	0.108
11	H	0.108
12	H	0.118
13	H	0.113
14	H	0.113
15	H	0.202

	x	y	z	Total
	0.253	-1.460	0.000	1.482
CHELPG
AIM
ESP

	x	y	z
x	9.540	0.024	0.000
y	0.024	7.569	0.000
z	0.000	0.000	7.007

<r²>	184.817
(<r²>)^1/2	13.595

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

using model chemistry: B1B95/cc-pVTZ

States and conformations

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