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	hartrees
Energy at 0K	-233.411718
Energy at 298.15K	-233.422915
HF Energy	-233.161454
Nuclear repulsion energy	184.969000

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3863	3863	15.07
2	A'	3159	3159	37.50
3	A'	3082	3082	49.70
4	A'	3078	3078	16.38
5	A'	3063	3063	24.94
6	A'	3014	3014	54.53
7	A'	1567	1567	3.10
8	A'	1547	1547	3.82
9	A'	1534	1534	0.71
10	A'	1527	1527	0.16
11	A'	1489	1489	10.38
12	A'	1449	1449	1.42
13	A'	1422	1422	2.79
14	A'	1335	1335	17.83
15	A'	1263	1263	49.68
16	A'	1137	1137	1.32
17	A'	1090	1090	43.13
18	A'	1081	1081	45.99
19	A'	1023	1023	0.58
20	A'	923	923	13.00
21	A'	443	443	12.96
22	A'	400	400	0.10
23	A'	188	188	2.50
24	A"	3156	3156	59.04
25	A"	3132	3132	40.21
26	A"	3097	3097	7.28
27	A"	3048	3048	56.65
28	A"	1538	1538	5.48
29	A"	1350	1350	0.06
30	A"	1340	1340	1.05
31	A"	1273	1273	0.14
32	A"	1212	1212	2.32
33	A"	972	972	0.11
34	A"	829	829	1.40
35	A"	757	757	1.63
36	A"	283	283	121.10
37	A"	256	256	1.72
38	A"	118	118	1.96
39	A"	113	113	4.61

Atom	x (Å)	y (Å)	z (Å)
C1	1.357	-0.344	0.000
C2	0.000	0.338	0.000
C3	-1.166	-0.650	0.000
C4	-2.529	0.043	0.000
O5	2.356	0.672	0.000
H6	1.448	-0.989	0.885
H7	1.448	-0.989	-0.885
H8	-0.059	0.989	0.878
H9	-0.059	0.989	-0.878
H10	-1.090	-1.304	0.876
H11	-1.090	-1.304	-0.876
H12	-3.345	-0.682	0.000
H13	-2.645	0.677	0.882
H14	-2.645	0.677	-0.882
H15	3.217	0.239	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5187	2.5420	3.9047	1.4243	1.0993	1.0993	2.1335	2.1335	2.7712	2.7712	4.7138	4.2231	4.2231	1.9492
C2	1.5187		1.5291	2.5457	2.3795	2.1546	2.1546	1.0944	1.0944	2.1571	2.1571	3.4969	2.8085	2.8085	3.2185
C3	2.5420	1.5291		1.5283	3.7624	2.7810	2.7810	2.1645	2.1645	1.0956	1.0956	2.1784	2.1739	2.1739	4.4728
C4	3.9047	2.5457	1.5283		4.9249	4.2026	4.2026	2.7866	2.7866	2.1561	2.1561	1.0917	1.0925	1.0925	5.7489
O5	1.4243	2.3795	3.7624	4.9249		2.0894	2.0894	2.5891	2.5891	4.0679	4.0679	5.8593	5.0780	5.0780	0.9634
H6	1.0993	2.1546	2.7810	4.2026	2.0894		1.7700	2.4871	3.0484	2.5580	3.1056	4.8835	4.4192	4.7593	2.3283
H7	1.0993	2.1546	2.7810	4.2026	2.0894	1.7700		3.0484	2.4871	3.1056	2.5580	4.8835	4.7593	4.4192	2.3283
H8	2.1335	1.0944	2.1645	2.7866	2.5891	2.4871	3.0484		1.7555	2.5143	3.0655	3.7895	2.6046	3.1432	3.4735
H9	2.1335	1.0944	2.1645	2.7866	2.5891	3.0484	2.4871	1.7555		3.0655	2.5143	3.7895	3.1432	2.6046	3.4735
H10	2.7712	2.1571	1.0956	2.1561	4.0679	2.5580	3.1056	2.5143	3.0655		1.7522	2.4970	2.5181	3.0709	4.6586
H11	2.7712	2.1571	1.0956	2.1561	4.0679	3.1056	2.5580	3.0655	2.5143	1.7522		2.4970	3.0709	2.5181	4.6586
H12	4.7138	3.4969	2.1784	1.0917	5.8593	4.8835	4.8835	3.7895	3.7895	2.4970	2.4970		1.7652	1.7652	6.6260
H13	4.2231	2.8085	2.1739	1.0925	5.0780	4.4192	4.7593	2.6046	3.1432	2.5181	3.0709	1.7652		1.7635	5.9440
H14	4.2231	2.8085	2.1739	1.0925	5.0780	4.7593	4.4192	3.1432	2.6046	3.0709	2.5181	1.7652	1.7635		5.9440
H15	1.9492	3.2185	4.4728	5.7489	0.9634	2.3283	2.3283	3.4735	3.4735	4.6586	4.6586	6.6260	5.9440	5.9440

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.039	C1	C2	H8	108.373
C1	C2	H9	108.373	C1	O5	H15	107.875
C2	C1	O5	107.864	C2	C1	H6	109.742
C2	C1	H7	109.742	C2	C3	C4	112.747
C2	C3	H10	109.431	C2	C3	H11	109.431
C3	C2	H8	110.087	C3	C2	H9	110.087
C3	C4	H12	111.409	C3	C4	H13	110.995
C3	C4	H14	110.995	C4	C3	H10	109.411
C4	C3	H11	109.411	O5	C1	H6	111.127
O5	C1	H7	111.127	H6	C1	H7	107.239
H8	C2	H9	106.657	H10	C3	H11	106.197
H12	C4	H13	107.829	H12	C4	H14	107.829
H13	C4	H14	107.619

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

using model chemistry: B2PLYP/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	0.065
2	C	-0.188
3	C	-0.194
4	C	-0.320
5	O	-0.561
6	H	0.079
7	H	0.079
8	H	0.109
9	H	0.109
10	H	0.097
11	H	0.097
12	H	0.103
13	H	0.107
14	H	0.107
15	H	0.311

	x	y	z	Total
	0.289	-1.503	0.000	1.530
CHELPG
AIM
ESP

	x	y	z
x	8.277	0.089	0.000
y	0.089	6.564	0.000
z	0.000	0.000	6.219

<r²>	186.799
(<r²>)^1/2	13.667

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

using model chemistry: B2PLYP/6-31G**

States and conformations

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