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	hartrees
Energy at 0K	-232.145091
Energy at 298.15K	-232.156539
HF Energy	-232.145091
Nuclear repulsion energy	185.761380

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4116	3698	42.98
2	A'	3263	2932	61.29
3	A'	3209	2884	47.47
4	A'	3199	2874	23.02
5	A'	3187	2863	66.27
6	A'	3167	2845	42.02
7	A'	1683	1513	3.99
8	A'	1656	1488	3.15
9	A'	1644	1477	1.82
10	A'	1637	1471	0.34
11	A'	1617	1453	11.09
12	A'	1568	1409	0.88
13	A'	1539	1383	3.81
14	A'	1444	1297	26.56
15	A'	1357	1219	79.00
16	A'	1213	1090	4.41
17	A'	1188	1067	88.18
18	A'	1133	1018	1.67
19	A'	1073	964	1.37
20	A'	975	876	11.66
21	A'	472	424	14.23
22	A'	421	379	0.09
23	A'	201	181	2.89
24	A"	3264	2933	136.02
25	A"	3249	2919	22.67
26	A"	3208	2882	12.03
27	A"	3191	2867	56.05
28	A"	1644	1477	5.11
29	A"	1447	1301	0.00
30	A"	1443	1296	0.63
31	A"	1370	1231	1.31
32	A"	1305	1172	3.73
33	A"	1036	931	0.37
34	A"	880	791	1.82
35	A"	798	717	0.69
36	A"	303	273	144.45
37	A"	265	238	0.97
38	A"	128	115	2.28
39	A"	117	105	5.36

Atom	x (Å)	y (Å)	z (Å)
C1	1.359	-0.333	0.000
C2	0.000	0.343	0.000
C3	-1.161	-0.652	0.000
C4	-2.527	0.033	0.000
O5	2.347	0.665	0.000
H6	1.459	-0.970	0.878
H7	1.459	-0.970	-0.878
H8	-0.062	0.989	0.872
H9	-0.062	0.989	-0.872
H10	-1.085	-1.301	0.871
H11	-1.085	-1.301	-0.871
H12	-3.332	-0.695	0.000
H13	-2.649	0.662	0.877
H14	-2.649	0.662	-0.877
H15	3.204	0.265	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5184	2.5405	3.9034	1.4043	1.0892	1.0892	2.1279	2.1279	2.7692	2.7692	4.7049	4.2226	4.2226	1.9394
C2	1.5184		1.5293	2.5457	2.3686	2.1503	2.1503	1.0867	1.0867	2.1535	2.1535	3.4897	2.8089	2.8089	3.2052
C3	2.5405	1.5293		1.5281	3.7470	2.7811	2.7811	2.1592	2.1592	1.0883	1.0883	2.1710	2.1708	2.1708	4.4605
C4	3.9034	2.5457	1.5281		4.9142	4.2026	4.2026	2.7839	2.7839	2.1486	2.1486	1.0856	1.0862	1.0862	5.7357
O5	1.4043	2.3686	3.7470	4.9142		2.0579	2.0579	2.5816	2.5816	4.0496	4.0496	5.8390	5.0723	5.0723	0.9465
H6	1.0892	2.1503	2.7811	4.2026	2.0579		1.7558	2.4801	3.0351	2.5650	3.1043	4.8778	4.4206	4.7561	2.3116
H7	1.0892	2.1503	2.7811	4.2026	2.0579	1.7558		3.0351	2.4801	3.1043	2.5650	4.8778	4.7561	4.4206	2.3116
H8	2.1279	1.0867	2.1592	2.7839	2.5816	2.4801	3.0351		1.7434	2.5080	3.0538	3.7800	2.6082	3.1401	3.4570
H9	2.1279	1.0867	2.1592	2.7839	2.5816	3.0351	2.4801	1.7434		3.0538	2.5080	3.7800	3.1401	2.6082	3.4570
H10	2.7692	2.1535	1.0883	2.1486	4.0496	2.5650	3.1043	2.5080	3.0538		1.7413	2.4844	2.5102	3.0586	4.6482
H11	2.7692	2.1535	1.0883	2.1486	4.0496	3.1043	2.5650	3.0538	2.5080	1.7413		2.4844	3.0586	2.5102	4.6482
H12	4.7049	3.4897	2.1710	1.0856	5.8390	4.8778	4.8778	3.7800	3.7800	2.4844	2.4844		1.7543	1.7543	6.6059
H13	4.2226	2.8089	2.1708	1.0862	5.0723	4.4206	4.7561	2.6082	3.1401	2.5102	3.0586	1.7543		1.7537	5.9322
H14	4.2226	2.8089	2.1708	1.0862	5.0723	4.7561	4.4206	3.1401	2.6082	3.0586	2.5102	1.7543	1.7537		5.9322
H15	1.9394	3.2052	4.4605	5.7357	0.9465	2.3116	2.3116	3.4570	3.4570	4.6482	4.6482	6.6059	5.9322	5.9322

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.936	C1	C2	H8	108.400
C1	C2	H9	108.400	C1	O5	H15	109.636
C2	C1	O5	108.215	C2	C1	H6	110.009
C2	C1	H7	110.009	C2	C3	C4	112.738
C2	C3	H10	109.558	C2	C3	H11	109.558
C3	C2	H8	110.104	C3	C2	H9	110.104
C3	C4	H12	111.196	C3	C4	H13	111.143
C3	C4	H14	111.143	C4	C3	H10	109.255
C4	C3	H11	109.255	O5	C1	H6	110.603
O5	C1	H7	110.603	H6	C1	H7	107.407
H8	C2	H9	106.680	H10	C3	H11	106.268
H12	C4	H13	107.761	H12	C4	H14	107.761
H13	C4	H14	107.669

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

using model chemistry: HF/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	0.020
2	C	-0.316
3	C	-0.319
4	C	-0.477
5	O	-0.743
6	H	0.134
7	H	0.134
8	H	0.170
9	H	0.170
10	H	0.154
11	H	0.154
12	H	0.162
13	H	0.159
14	H	0.159
15	H	0.438

	x	y	z	Total
	0.291	-1.670	0.000	1.695
CHELPG
AIM
ESP

	x	y	z
x	7.633	0.069	0.000
y	0.069	6.265	0.000
z	0.000	0.000	6.028

<r²>	186.167
(<r²>)^1/2	13.644

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

using model chemistry: HF/6-31G*

States and conformations

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