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	hartrees
Energy at 0K	-233.398353
Energy at 298.15K	-233.409414
HF Energy	-233.398353
Nuclear repulsion energy	184.098308

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3674	3636	3.41
2	A'	3036	3005	44.34
3	A'	2966	2935	67.26
4	A'	2962	2931	19.10
5	A'	2946	2916	24.40
6	A'	2883	2853	70.70
7	A'	1490	1474	2.39
8	A'	1477	1461	7.73
9	A'	1461	1445	1.32
10	A'	1452	1437	0.05
11	A'	1427	1412	2.94
12	A'	1376	1361	4.21
13	A'	1354	1340	5.43
14	A'	1285	1271	30.65
15	A'	1222	1210	35.11
16	A'	1091	1080	1.55
17	A'	1053	1042	1.06
18	A'	1034	1023	89.22
19	A'	991	981	0.73
20	A'	890	880	15.17
21	A'	430	425	13.70
22	A'	388	384	0.09
23	A'	181	179	2.55
24	A"	3032	3001	72.90
25	A"	3008	2976	42.82
26	A"	2972	2941	5.23
27	A"	2908	2878	64.31
28	A"	1470	1455	9.70
29	A"	1301	1287	0.11
30	A"	1288	1275	1.15
31	A"	1215	1203	0.00
32	A"	1152	1140	1.86
33	A"	935	925	0.09
34	A"	797	789	1.37
35	A"	728	720	2.88
36	A"	299	296	130.00
37	A"	249	246	0.51
38	A"	114	113	0.37
39	A"	109	108	5.21

Atom	x (Å)	y (Å)	z (Å)
C1	1.363	-0.340	0.000
C2	0.000	0.335	0.000
C3	-1.169	-0.656	0.000
C4	-2.537	0.034	0.000
O5	2.361	0.686	0.000
H6	1.459	-0.990	0.895
H7	1.459	-0.990	-0.895
H8	-0.060	0.994	0.884
H9	-0.060	0.994	-0.884
H10	-1.092	-1.318	0.882
H11	-1.092	-1.318	-0.882
H12	-3.360	-0.698	0.000
H13	-2.661	0.675	0.888
H14	-2.661	0.675	-0.888
H15	3.230	0.250	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5210	2.5522	3.9177	1.4309	1.1105	1.1105	2.1413	2.1413	2.7861	2.7861	4.7365	4.2442	4.2442	1.9575
C2	1.5210		1.5325	2.5543	2.3873	2.1645	2.1645	1.1043	1.1043	2.1682	2.1682	3.5148	2.8259	2.8259	3.2312
C3	2.5522	1.5325		1.5314	3.7769	2.7964	2.7964	2.1759	2.1759	1.1055	1.1055	2.1908	2.1873	2.1873	4.4915
C4	3.9177	2.5543	1.5314		4.9411	4.2206	4.2206	2.7997	2.7997	2.1660	2.1660	1.1013	1.1021	1.1021	5.7707
O5	1.4309	2.3873	3.7769	4.9411		2.1034	2.1034	2.5958	2.5958	4.0886	4.0886	5.8859	5.1004	5.1004	0.9721
H6	1.1105	2.1645	2.7964	4.2206	2.1034		1.7896	2.4989	3.0673	2.5718	3.1259	4.9096	4.4438	4.7880	2.3398
H7	1.1105	2.1645	2.7964	4.2206	2.1034	1.7896		3.0673	2.4989	3.1259	2.5718	4.9096	4.7880	4.4438	2.3398
H8	2.1413	1.1043	2.1759	2.7997	2.5958	2.4989	3.0673		1.7678	2.5317	3.0868	3.8123	2.6209	3.1637	3.4870
H9	2.1413	1.1043	2.1759	2.7997	2.5958	3.0673	2.4989	1.7678		3.0868	2.5317	3.8123	3.1637	2.6209	3.4870
H10	2.7861	2.1682	1.1055	2.1660	4.0886	2.5718	3.1259	2.5317	3.0868		1.7641	2.5109	2.5361	3.0927	4.6812
H11	2.7861	2.1682	1.1055	2.1660	4.0886	3.1259	2.5718	3.0868	2.5317	1.7641		2.5109	3.0927	2.5361	4.6812
H12	4.7365	3.5148	2.1908	1.1013	5.8859	4.9096	4.9096	3.8123	3.8123	2.5109	2.5109		1.7777	1.7777	6.6575
H13	4.2442	2.8259	2.1873	1.1021	5.1004	4.4438	4.7880	2.6209	3.1637	2.5361	3.0927	1.7777		1.7760	5.9729
H14	4.2442	2.8259	2.1873	1.1021	5.1004	4.7880	4.4438	3.1637	2.6209	3.0927	2.5361	1.7777	1.7760		5.9729
H15	1.9575	3.2312	4.4915	5.7707	0.9721	2.3398	2.3398	3.4870	3.4870	4.6812	4.6812	6.6575	5.9729	5.9729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.404	C1	C2	H8	108.253
C1	C2	H9	108.253	C1	O5	H15	107.566
C2	C1	O5	107.907	C2	C1	H6	109.693
C2	C1	H7	109.693	C2	C3	C4	112.961
C2	C3	H10	109.490	C2	C3	H11	109.490
C3	C2	H8	110.161	C3	C2	H9	110.161
C3	C4	H12	111.597	C3	C4	H13	111.269
C3	C4	H14	111.269	C4	C3	H10	109.395
C4	C3	H11	109.395	O5	C1	H6	111.088
O5	C1	H7	111.088	H6	C1	H7	107.368
H8	C2	H9	106.338	H10	C3	H11	105.865
H12	C4	H13	107.568	H12	C4	H14	107.568
H13	C4	H14	107.358

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

using model chemistry: PBEPBE/6-311G*

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	-0.191
2	C	-0.435
3	C	-0.428
4	C	-0.634
5	O	-0.537
6	H	0.182
7	H	0.182
8	H	0.216
9	H	0.216
10	H	0.206
11	H	0.206
12	H	0.215
13	H	0.214
14	H	0.214
15	H	0.376

	x	y	z	Total
	0.427	-1.522	0.000	1.581
CHELPG
AIM
ESP

	x	y	z
x	9.331	0.041	0.000
y	0.041	7.386	0.000
z	0.000	0.000	6.811

<r²>	188.452
(<r²>)^1/2	13.728

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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