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	hartrees
Energy at 0K	-43.362934
Energy at 298.15K	-43.374302
HF Energy	-43.362934
Nuclear repulsion energy	107.206092

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4079	3676	21.68
2	A'	3277	2954	113.28
3	A'	3233	2915	47.57
4	A'	3211	2894	143.03
5	A'	3202	2887	26.64
6	A'	3191	2876	61.80
7	A'	1667	1503	3.87
8	A'	1648	1485	7.95
9	A'	1637	1476	0.58
10	A'	1633	1472	1.31
11	A'	1584	1428	11.11
12	A'	1558	1405	3.82
13	A'	1527	1376	0.83
14	A'	1438	1296	6.49
15	A'	1321	1191	70.26
16	A'	1204	1085	2.08
17	A'	1153	1039	53.47
18	A'	1137	1025	61.98
19	A'	1062	957	2.91
20	A'	974	878	19.92
21	A'	458	413	19.18
22	A'	419	377	0.20
23	A'	196	177	4.83
24	A"	3299	2973	267.28
25	A"	3277	2954	27.68
26	A"	3250	2929	47.96
27	A"	3232	2913	16.52
28	A"	1635	1473	8.68
29	A"	1435	1294	0.20
30	A"	1428	1287	0.83
31	A"	1353	1220	0.56
32	A"	1283	1156	4.90
33	A"	1037	934	0.01
34	A"	884	797	1.06
35	A"	804	724	2.72
36	A"	290	262	210.75
37	A"	252	227	1.09
38	A"	116	105	0.02
39	A"	113	101	13.31

Atom	x (Å)	y (Å)	z (Å)
C1	1.359	-0.364	0.000
C2	0.000	0.342	0.000
C3	-1.182	-0.656	0.000
C4	-2.551	0.060	0.000
O5	2.383	0.661	0.000
H6	1.465	-0.993	0.885
H7	1.465	-0.993	-0.885
H8	-0.055	0.988	0.876
H9	-0.055	0.988	-0.876
H10	-1.114	-1.305	0.876
H11	-1.114	-1.305	-0.876
H12	-3.373	-0.657	0.000
H13	-2.659	0.694	0.882
H14	-2.659	0.694	-0.882
H15	3.273	0.311	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5315	2.5577	3.9337	1.4482	1.0917	1.0917	2.1436	2.1436	2.7878	2.7878	4.7414	4.2482	4.2482	2.0294
C2	1.5315		1.5460	2.5668	2.4045	2.1710	2.1710	1.0900	1.0900	2.1726	2.1726	3.5176	2.8237	2.8237	3.2735
C3	2.5577	1.5460		1.5455	3.7999	2.8114	2.8114	2.1764	2.1764	1.0929	1.0929	2.1914	2.1871	2.1871	4.5585
C4	3.9337	2.5668	1.5455		4.9709	4.2459	4.2459	2.8034	2.8034	2.1675	2.1675	1.0906	1.0915	1.0915	5.8301
O5	1.4482	2.4045	3.7999	4.9709		2.0887	2.0887	2.6115	2.6115	4.1063	4.1063	5.9050	5.1190	5.1190	0.9564
H6	1.0917	2.1710	2.8114	4.2459	2.0887		1.7709	2.4974	3.0561	2.5980	3.1390	4.9300	4.4566	4.7941	2.3990
H7	1.0917	2.1710	2.8114	4.2459	2.0887	1.7709		3.0561	2.4974	3.1390	2.5980	4.9300	4.7941	4.4566	2.3990
H8	2.1436	1.0900	2.1764	2.8034	2.6115	2.4974	3.0561		1.7521	2.5256	3.0740	3.8054	2.6206	3.1554	3.5077
H9	2.1436	1.0900	2.1764	2.8034	2.6115	3.0561	2.4974	1.7521		3.0740	2.5256	3.8054	3.1554	2.6206	3.5077
H10	2.7878	2.1726	1.0929	2.1675	4.1063	2.5980	3.1390	2.5256	3.0740		1.7527	2.5082	2.5272	3.0785	4.7569
H11	2.7878	2.1726	1.0929	2.1675	4.1063	3.1390	2.5980	3.0740	2.5256	1.7527		2.5082	3.0785	2.5272	4.7569
H12	4.7414	3.5176	2.1914	1.0906	5.9050	4.9300	4.9300	3.8054	3.8054	2.5082	2.5082		1.7645	1.7645	6.7164
H13	4.2482	2.8237	2.1871	1.0915	5.1190	4.4566	4.7941	2.6206	3.1554	2.5272	3.0785	1.7645		1.7632	6.0100
H14	4.2482	2.8237	2.1871	1.0915	5.1190	4.7941	4.4566	3.1554	2.6206	3.0785	2.5272	1.7645	1.7632		6.0100
H15	2.0294	3.2735	4.5585	5.8301	0.9564	2.3990	2.3990	3.5077	3.5077	4.7569	4.7569	6.7164	6.0100	6.0100

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.419	C1	C2	H8	108.536
C1	C2	H9	108.536	C1	O5	H15	113.545
C2	C1	O5	107.564	C2	C1	H6	110.591
C2	C1	H7	110.591	C2	C3	C4	112.254
C2	C3	H10	109.637	C2	C3	H11	109.637
C3	C2	H8	110.104	C3	C2	H9	110.104
C3	C4	H12	111.293	C3	C4	H13	110.902
C3	C4	H14	110.902	C4	C3	H10	109.272
C4	C3	H11	109.272	O5	C1	H6	109.845
O5	C1	H7	109.845	H6	C1	H7	108.403
H8	C2	H9	106.972	H10	C3	H11	106.607
H12	C4	H13	107.925	H12	C4	H14	107.925
H13	C4	H14	107.746

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

using model chemistry: HF/CEP-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	-0.057
2	C	-0.083
3	C	-0.121
4	C	-0.306
5	O	-0.578
6	H	0.084
7	H	0.084
8	H	0.085
9	H	0.085
10	H	0.066
11	H	0.066
12	H	0.127
13	H	0.090
14	H	0.090
15	H	0.368

	x	y	z	Total
	0.159	-2.172	0.000	2.178
CHELPG
AIM
ESP

	x	y	z
x	7.860	0.044	0.000
y	0.044	6.024	0.000
z	0.000	0.000	5.528

<r²>	156.947
(<r²>)^1/2	12.528

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

using model chemistry: HF/CEP-31G

States and conformations

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