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	hartrees
Energy at 0K	-233.757966
Energy at 298.15K	-233.769088
HF Energy	-233.757966
Nuclear repulsion energy	184.700812

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3821	3688	23.53
2	A'	3092	2985	41.48
3	A'	3030	2926	59.27
4	A'	3026	2921	16.49
5	A'	3011	2907	25.00
6	A'	2972	2869	52.84
7	A'	1531	1478	3.19
8	A'	1514	1462	6.72
9	A'	1501	1449	0.79
10	A'	1495	1443	0.18
11	A'	1458	1407	6.46
12	A'	1419	1370	2.97
13	A'	1399	1351	2.30
14	A'	1323	1277	10.67
15	A'	1245	1202	46.17
16	A'	1116	1077	0.17
17	A'	1060	1023	0.07
18	A'	1049	1012	99.82
19	A'	995	961	0.63
20	A'	908	876	14.85
21	A'	441	425	13.83
22	A'	396	383	0.18
23	A'	187	181	2.64
24	A"	3089	2982	74.40
25	A"	3070	2963	31.88
26	A"	3032	2928	5.54
27	A"	2998	2894	44.06
28	A"	1503	1451	7.89
29	A"	1333	1287	0.00
30	A"	1323	1277	1.14
31	A"	1254	1211	0.10
32	A"	1190	1149	1.58
33	A"	963	930	0.05
34	A"	824	795	1.02
35	A"	754	728	1.90
36	A"	260	251	115.60
37	A"	248	239	6.94
38	A"	114	110	0.46
39	A"	107	103	7.92

Atom	x (Å)	y (Å)	z (Å)
C1	1.354	-0.347	0.000
C2	0.000	0.340	0.000
C3	-1.171	-0.645	0.000
C4	-2.534	0.049	0.000
O5	2.369	0.660	0.000
H6	1.447	-0.988	0.887
H7	1.447	-0.988	-0.887
H8	-0.059	0.991	0.878
H9	-0.059	0.991	-0.878
H10	-1.098	-1.299	0.876
H11	-1.098	-1.299	-0.876
H12	-3.350	-0.677	0.000
H13	-2.654	0.684	0.882
H14	-2.654	0.684	-0.882
H15	3.231	0.231	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5183	2.5429	3.9082	1.4299	1.0984	1.0984	2.1347	2.1347	2.7728	2.7728	4.7156	4.2310	4.2310	1.9633
C2	1.5183		1.5301	2.5506	2.3909	2.1546	2.1546	1.0943	1.0943	2.1584	2.1584	3.5008	2.8173	2.8173	3.2326
C3	2.5429	1.5301		1.5291	3.7734	2.7851	2.7851	2.1634	2.1634	1.0955	1.0955	2.1789	2.1770	2.1770	4.4881
C4	3.9082	2.5506	1.5291		4.9412	4.2079	4.2079	2.7893	2.7893	2.1551	2.1551	1.0921	1.0930	1.0930	5.7675
O5	1.4299	2.3909	3.7734	4.9412		2.0870	2.0870	2.6036	2.6036	4.0780	4.0780	5.8734	5.0997	5.0997	0.9627
H6	1.0984	2.1546	2.7851	4.2079	2.0870		1.7738	2.4864	3.0491	2.5638	3.1112	4.8876	4.4278	4.7680	2.3356
H7	1.0984	2.1546	2.7851	4.2079	2.0870	1.7738		3.0491	2.4864	3.1112	2.5638	4.8876	4.7680	4.4278	2.3356
H8	2.1347	1.0943	2.1634	2.7893	2.6036	2.4864	3.0491		1.7560	2.5140	3.0652	3.7918	2.6122	3.1497	3.4891
H9	2.1347	1.0943	2.1634	2.7893	2.6036	3.0491	2.4864	1.7560		3.0652	2.5140	3.7918	3.1497	2.6122	3.4891
H10	2.7728	2.1584	1.0955	2.1551	4.0780	2.5638	3.1112	2.5140	3.0652		1.7514	2.4946	2.5197	3.0721	4.6740
H11	2.7728	2.1584	1.0955	2.1551	4.0780	3.1112	2.5638	3.0652	2.5140	1.7514		2.4946	3.0721	2.5197	4.6740
H12	4.7156	3.5008	2.1789	1.0921	5.8734	4.8876	4.8876	3.7918	3.7918	2.4946	2.4946		1.7645	1.7645	6.6429
H13	4.2310	2.8173	2.1770	1.0930	5.0997	4.4278	4.7680	2.6122	3.1497	2.5197	3.0721	1.7645		1.7636	5.9673
H14	4.2310	2.8173	2.1770	1.0930	5.0997	4.7680	4.4278	3.1497	2.6122	3.0721	2.5197	1.7645	1.7636		5.9673
H15	1.9633	3.2326	4.4881	5.7675	0.9627	2.3356	2.3356	3.4891	3.4891	4.6740	4.6740	6.6429	5.9673	5.9673

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.061	C1	C2	H8	108.497
C1	C2	H9	108.497	C1	O5	H15	108.709
C2	C1	O5	108.342	C2	C1	H6	109.817
C2	C1	H7	109.817	C2	C3	C4	112.971
C2	C3	H10	109.472	C2	C3	H11	109.472
C3	C2	H8	109.934	C3	C2	H9	109.934
C3	C4	H12	111.362	C3	C4	H13	111.158
C3	C4	H14	111.158	C4	C3	H10	109.279
C4	C3	H11	109.279	O5	C1	H6	110.582
O5	C1	H7	110.582	H6	C1	H7	107.699
H8	C2	H9	106.703	H10	C3	H11	106.139
H12	C4	H13	107.709	H12	C4	H14	107.709
H13	C4	H14	107.563

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

using model chemistry: B3LYP/TZVP

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	-0.108
2	C	-0.170
3	C	-0.195
4	C	-0.347
5	O	-0.378
6	H	0.090
7	H	0.090
8	H	0.106
9	H	0.106
10	H	0.100
11	H	0.100
12	H	0.121
13	H	0.110
14	H	0.110
15	H	0.262

	x	y	z	Total
	0.210	-1.640	0.000	1.654
CHELPG
AIM
ESP

	x	y	z
x	9.422	0.072	0.000
y	0.072	7.565	0.000
z	0.000	0.000	7.123

<r²>	188.039
(<r²>)^1/2	13.713

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

using model chemistry: B3LYP/TZVP

States and conformations

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