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	hartrees
Energy at 0K	-232.384367
Energy at 298.15K	-232.395546
HF Energy	-232.384367
Nuclear repulsion energy	183.397823

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3468	3336	1.78
2	A'	3112	2994	35.99
3	A'	3063	2947	30.45
4	A'	3046	2930	21.25
5	A'	3036	2920	20.63
6	A'	2974	2861	48.21
7	A'	1592	1531	2.78
8	A'	1573	1513	8.06
9	A'	1559	1500	1.85
10	A'	1552	1493	0.14
11	A'	1474	1418	3.33
12	A'	1462	1407	4.86
13	A'	1404	1351	3.23
14	A'	1353	1301	13.10
15	A'	1265	1217	47.45
16	A'	1133	1090	0.53
17	A'	1050	1010	0.01
18	A'	1017	979	59.56
19	A'	985	948	0.90
20	A'	909	874	22.54
21	A'	426	410	14.49
22	A'	400	385	0.31
23	A'	183	176	3.56
24	A"	3116	2998	83.22
25	A"	3103	2985	1.54
26	A"	3061	2945	4.70
27	A"	2997	2883	63.64
28	A"	1567	1508	8.20
29	A"	1366	1314	0.02
30	A"	1357	1306	1.80
31	A"	1273	1225	0.28
32	A"	1191	1146	1.32
33	A"	996	958	0.00
34	A"	851	819	1.47
35	A"	769	740	4.02
36	A"	300	288	134.34
37	A"	248	239	0.72
38	A"	119	114	6.78
39	A"	112	108	0.37

Atom	x (Å)	y (Å)	z (Å)
C1	1.365	-0.359	0.000
C2	0.000	0.334	0.000
C3	-1.170	-0.670	0.000
C4	-2.542	0.039	0.000
O5	2.360	0.709	0.000
H6	1.447	-1.004	0.890
H7	1.447	-1.004	-0.890
H8	-0.054	0.980	0.884
H9	-0.054	0.980	-0.884
H10	-1.094	-1.318	0.884
H11	-1.094	-1.318	-0.884
H12	-3.361	-0.689	0.000
H13	-2.646	0.674	0.887
H14	-2.646	0.674	-0.887
H15	3.261	0.287	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5304	2.5540	3.9269	1.4603	1.1022	1.1022	2.1417	2.1417	2.7834	2.7834	4.7376	4.2357	4.2357	2.0034
C2	1.5304		1.5416	2.5592	2.3900	2.1622	2.1622	1.0963	1.0963	2.1692	2.1692	3.5135	2.8116	2.8116	3.2615
C3	2.5540	1.5416		1.5438	3.7904	2.7846	2.7846	2.1792	2.1792	1.0984	1.0984	2.1911	2.1840	2.1840	4.5336
C4	3.9269	2.5592	1.5438		4.9480	4.2179	4.2179	2.8032	2.8032	2.1716	2.1716	1.0956	1.0962	1.0962	5.8086
O5	1.4603	2.3900	3.7904	4.9480		2.1359	2.1359	2.5852	2.5852	4.1017	4.1017	5.8900	5.0846	5.0846	0.9952
H6	1.1022	2.1622	2.7846	4.2179	2.1359		1.7800	2.4877	3.0555	2.5606	3.1149	4.9001	4.4236	4.7673	2.3978
H7	1.1022	2.1622	2.7846	4.2179	2.1359	1.7800		3.0555	2.4877	3.1149	2.5606	4.9001	4.7673	4.4236	2.3978
H8	2.1417	1.0963	2.1792	2.8032	2.5852	2.4877	3.0555		1.7682	2.5220	3.0799	3.8085	2.6102	3.1545	3.5004
H9	2.1417	1.0963	2.1792	2.8032	2.5852	3.0555	2.4877	1.7682		3.0799	2.5220	3.8085	3.1545	2.6102	3.5004
H10	2.7834	2.1692	1.0984	2.1716	4.1017	2.5606	3.1149	2.5220	3.0799		1.7674	2.5131	2.5245	3.0838	4.7250
H11	2.7834	2.1692	1.0984	2.1716	4.1017	3.1149	2.5606	3.0799	2.5220	1.7674		2.5131	3.0838	2.5245	4.7250
H12	4.7376	3.5135	2.1911	1.0956	5.8900	4.9001	4.9001	3.8085	3.8085	2.5131	2.5131		1.7763	1.7763	6.6940
H13	4.2357	2.8116	2.1840	1.0962	5.0846	4.4236	4.7673	2.6102	3.1545	2.5245	3.0838	1.7763		1.7747	5.9862
H14	4.2357	2.8116	2.1840	1.0962	5.0846	4.7673	4.4236	3.1545	2.6102	3.0838	2.5245	1.7763	1.7747		5.9862
H15	2.0034	3.2615	4.5336	5.8086	0.9952	2.3978	2.3978	3.5004	3.5004	4.7250	4.7250	6.6940	5.9862	5.9862

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.481	C1	C2	H8	108.101
C1	C2	H9	108.101	C1	O5	H15	107.841
C2	C1	O5	106.068	C2	C1	H6	109.353
C2	C1	H7	109.353	C2	C3	C4	112.084
C2	C3	H10	109.356	C2	C3	H11	109.356
C3	C2	H8	110.253	C3	C2	H9	110.253
C3	C4	H12	111.094	C3	C4	H13	110.500
C3	C4	H14	110.500	C4	C3	H10	109.394
C4	C3	H11	109.394	O5	C1	H6	112.167
O5	C1	H7	112.167	H6	C1	H7	107.692
H8	C2	H9	107.488	H10	C3	H11	107.130
H12	C4	H13	108.280	H12	C4	H14	108.280
H13	C4	H14	108.089

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

using model chemistry: B3LYP/3-21G*

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	-0.130
2	C	-0.372
3	C	-0.390
4	C	-0.547
5	O	-0.552
6	H	0.165
7	H	0.165
8	H	0.200
9	H	0.200
10	H	0.185
11	H	0.185
12	H	0.185
13	H	0.188
14	H	0.188
15	H	0.332

	x	y	z	Total
	0.375	-1.582	0.000	1.626
CHELPG
AIM
ESP

	x	y	z
x	8.045	0.127	0.000
y	0.127	6.162	0.000
z	0.000	0.000	5.766

<r²>	188.630
(<r²>)^1/2	13.734

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

using model chemistry: B3LYP/3-21G*

States and conformations

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