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	hartrees
Energy at 0K	-233.592244
Energy at 298.15K	-233.603404
HF Energy	-233.592244
Nuclear repulsion energy	184.800710

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3824	3691	25.55
2	A'	3123	3014	32.71
3	A'	3039	2933	52.20
4	A'	3036	2930	17.39
5	A'	3022	2916	28.54
6	A'	2959	2856	62.95
7	A'	1500	1447	2.65
8	A'	1481	1429	5.07
9	A'	1470	1419	1.41
10	A'	1462	1411	0.11
11	A'	1454	1403	6.23
12	A'	1398	1350	2.02
13	A'	1382	1334	4.66
14	A'	1304	1258	27.02
15	A'	1241	1197	36.05
16	A'	1124	1085	12.02
17	A'	1094	1055	42.05
18	A'	1078	1040	40.02
19	A'	1023	987	0.40
20	A'	913	881	11.74
21	A'	439	424	11.91
22	A'	396	382	0.09
23	A'	183	176	2.19
24	A"	3118	3009	49.01
25	A"	3089	2981	43.18
26	A"	3055	2948	5.35
27	A"	2991	2886	61.07
28	A"	1468	1417	6.98
29	A"	1313	1267	0.10
30	A"	1303	1258	0.59
31	A"	1234	1191	0.06
32	A"	1174	1133	2.23
33	A"	947	914	0.02
34	A"	813	785	1.09
35	A"	748	722	3.03
36	A"	283	273	108.76
37	A"	256	247	1.35
38	A"	117	112	1.90
39	A"	113	109	3.28

Atom	x (Å)	y (Å)	z (Å)
C1	1.361	-0.334	0.000
C2	0.000	0.336	0.000
C3	-1.163	-0.652	0.000
C4	-2.527	0.030	0.000
O5	2.350	0.681	0.000
H6	1.454	-0.989	0.892
H7	1.454	-0.989	-0.892
H8	-0.062	0.996	0.883
H9	-0.062	0.996	-0.883
H10	-1.084	-1.314	0.882
H11	-1.084	-1.314	-0.882
H12	-3.347	-0.706	0.000
H13	-2.654	0.671	0.888
H14	-2.654	0.671	-0.888
H15	3.213	0.248	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5170	2.5441	3.9055	1.4167	1.1102	1.1102	2.1386	2.1386	2.7776	2.7776	4.7227	4.2335	4.2335	1.9412
C2	1.5170		1.5256	2.5458	2.3752	2.1595	2.1595	1.1044	1.1044	2.1617	2.1617	3.5051	2.8190	2.8190	3.2143
C3	2.5441	1.5256		1.5251	3.7572	2.7851	2.7851	2.1698	2.1698	1.1055	1.1055	2.1845	2.1821	2.1821	4.4676
C4	3.9055	2.5458	1.5251		4.9206	4.2051	4.2051	2.7915	2.7915	2.1603	2.1603	1.1013	1.1025	1.1025	5.7445
O5	1.4167	2.3752	3.7572	4.9206		2.0941	2.0941	2.5877	2.5877	4.0676	4.0676	5.8631	5.0826	5.0826	0.9654
H6	1.1102	2.1595	2.7851	4.2051	2.0941		1.7835	2.4974	3.0638	2.5583	3.1128	4.8910	4.4307	4.7749	2.3280
H7	1.1102	2.1595	2.7851	4.2051	2.0941	1.7835		3.0638	2.4974	3.1128	2.5583	4.8910	4.7749	4.4307	2.3280
H8	2.1386	1.1044	2.1698	2.7915	2.5877	2.4974	3.0638		1.7662	2.5259	3.0814	3.8037	2.6130	3.1568	3.4733
H9	2.1386	1.1044	2.1698	2.7915	2.5877	3.0638	2.4974	1.7662		3.0814	2.5259	3.8037	3.1568	2.6130	3.4733
H10	2.7776	2.1617	1.1055	2.1603	4.0676	2.5583	3.1128	2.5259	3.0814		1.7633	2.5038	2.5309	3.0883	4.6560
H11	2.7776	2.1617	1.1055	2.1603	4.0676	3.1128	2.5583	3.0814	2.5259	1.7633		2.5038	3.0883	2.5309	4.6560
H12	4.7227	3.5051	2.1845	1.1013	5.8631	4.8910	4.8910	3.8037	3.8037	2.5038	2.5038		1.7784	1.7784	6.6289
H13	4.2335	2.8190	2.1821	1.1025	5.0826	4.4307	4.7749	2.6130	3.1568	2.5309	3.0883	1.7784		1.7764	5.9493
H14	4.2335	2.8190	2.1821	1.1025	5.0826	4.7749	4.4307	3.1568	2.6130	3.0883	2.5309	1.7784	1.7764		5.9493
H15	1.9412	3.2143	4.4676	5.7445	0.9654	2.3280	2.3280	3.4733	3.4733	4.6560	4.6560	6.6289	5.9493	5.9493

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.471	C1	C2	H8	108.306
C1	C2	H9	108.306	C1	O5	H15	107.644
C2	C1	O5	108.069	C2	C1	H6	109.589
C2	C1	H7	109.589	C2	C3	C4	113.124
C2	C3	H10	109.448	C2	C3	H11	109.448
C3	C2	H8	110.145	C3	C2	H9	110.145
C3	C4	H12	111.541	C3	C4	H13	111.272
C3	C4	H14	111.272	C4	C3	H10	109.384
C4	C3	H11	109.384	O5	C1	H6	111.352
O5	C1	H7	111.352	H6	C1	H7	106.879
H8	C2	H9	106.182	H10	C3	H11	105.789
H12	C4	H13	107.605	H12	C4	H14	107.605
H13	C4	H14	107.336

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

using model chemistry: B3PW91/cc-pVDZ

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	0.098
2	C	-0.078
3	C	-0.117
4	C	-0.073
5	O	-0.277
6	H	0.019
7	H	0.019
8	H	0.039
9	H	0.039
10	H	0.033
11	H	0.033
12	H	0.037
13	H	0.042
14	H	0.042
15	H	0.144

	x	y	z	Total
	0.367	-1.387	0.000	1.435
CHELPG
AIM
ESP

	x	y	z
x	8.829	0.024	0.000
y	0.024	7.016	0.000
z	0.000	0.000	6.529

<r²>	186.722
(<r²>)^1/2	13.665

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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