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	hartrees
Energy at 0K	-233.635671
Energy at 298.15K	-233.646742
HF Energy	-233.635671
Nuclear repulsion energy	182.867910

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3683	3540	2.83
2	A'	3124	3004	60.54
3	A'	3054	2936	46.25
4	A'	3033	2916	27.08
5	A'	3025	2908	60.77
6	A'	3001	2885	54.60
7	A'	1538	1478	10.95
8	A'	1528	1469	7.19
9	A'	1520	1461	0.72
10	A'	1517	1458	0.81
11	A'	1456	1400	4.30
12	A'	1436	1380	10.37
13	A'	1400	1346	1.93
14	A'	1333	1281	8.90
15	A'	1242	1193	44.90
16	A'	1124	1081	1.62
17	A'	1084	1043	3.31
18	A'	1034	994	56.97
19	A'	987	949	22.79
20	A'	912	877	29.41
21	A'	430	413	16.53
22	A'	394	379	0.21
23	A'	183	176	4.08
24	A"	3127	3006	146.66
25	A"	3113	2992	11.84
26	A"	3064	2945	10.02
27	A"	3047	2929	50.20
28	A"	1521	1462	11.71
29	A"	1325	1273	0.14
30	A"	1321	1270	1.53
31	A"	1252	1203	0.01
32	A"	1182	1137	2.24
33	A"	966	928	0.31
34	A"	835	803	0.28
35	A"	767	737	8.02
36	A"	284	273	171.42
37	A"	234	225	0.62
38	A"	108	103	0.06
39	A"	104	100	9.58

Atom	x (Å)	y (Å)	z (Å)
C1	1.359	-0.367	0.000
C2	0.000	0.334	0.000
C3	-1.184	-0.657	0.000
C4	-2.552	0.057	0.000
O5	2.388	0.680	0.000
H6	1.459	-1.004	0.894
H7	1.459	-1.004	-0.894
H8	-0.057	0.987	0.883
H9	-0.057	0.987	-0.883
H10	-1.116	-1.313	0.882
H11	-1.116	-1.313	-0.882
H12	-3.380	-0.664	0.000
H13	-2.661	0.696	0.887
H14	-2.661	0.696	-0.887
H15	3.285	0.285	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5293	2.5596	3.9339	1.4674	1.1031	1.1031	2.1487	2.1487	2.7928	2.7928	4.7481	4.2519	4.2519	2.0333
C2	1.5293		1.5444	2.5668	2.4126	2.1730	2.1730	1.0991	1.0991	2.1767	2.1767	3.5240	2.8282	2.8282	3.2855
C3	2.5596	1.5444		1.5435	3.8137	2.8118	2.8118	2.1799	2.1799	1.1014	1.1014	2.1959	2.1912	2.1912	4.5673
C4	3.9339	2.5668	1.5435		4.9787	4.2446	4.2446	2.8047	2.8047	2.1723	2.1723	1.0980	1.0985	1.0985	5.8414
O5	1.4674	2.4126	3.8137	4.9787		2.1211	2.1211	2.6175	2.6175	4.1262	4.1262	5.9219	5.1262	5.1262	0.9803
H6	1.1031	2.1730	2.8118	4.2446	2.1211		1.7889	2.5029	3.0697	2.5935	3.1437	4.9327	4.4576	4.8003	2.4078
H7	1.1031	2.1730	2.8118	4.2446	2.1211	1.7889		3.0697	2.5029	3.1437	2.5935	4.9327	4.8003	4.4576	2.4078
H8	2.1487	1.0991	2.1799	2.8047	2.6175	2.5029	3.0697		1.7656	2.5318	3.0863	3.8135	2.6200	3.1617	3.5274
H9	2.1487	1.0991	2.1799	2.8047	2.6175	3.0697	2.5029	1.7656		3.0863	2.5318	3.8135	3.1617	2.6200	3.5274
H10	2.7928	2.1767	1.1014	2.1723	4.1262	2.5935	3.1437	2.5318	3.0863		1.7646	2.5150	2.5349	3.0913	4.7646
H11	2.7928	2.1767	1.1014	2.1723	4.1262	3.1437	2.5935	3.0863	2.5318	1.7646		2.5150	3.0913	2.5349	4.7646
H12	4.7481	3.5240	2.1959	1.0980	5.9219	4.9327	4.9327	3.8135	3.8135	2.5150	2.5150		1.7757	1.7757	6.7321
H13	4.2519	2.8282	2.1912	1.0985	5.1262	4.4576	4.8003	2.6200	3.1617	2.5349	3.0913	1.7757		1.7738	6.0261
H14	4.2519	2.8282	2.1912	1.0985	5.1262	4.8003	4.4576	3.1617	2.6200	3.0913	2.5349	1.7757	1.7738		6.0261
H15	2.0333	3.2855	4.5673	5.8414	0.9803	2.4078	2.4078	3.5274	3.5274	4.7646	4.7646	6.7321	6.0261	6.0261

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.758	C1	C2	H8	108.558
C1	C2	H9	108.558	C1	O5	H15	110.769
C2	C1	O5	107.222	C2	C1	H6	110.225
C2	C1	H7	110.225	C2	C3	C4	112.453
C2	C3	H10	109.573	C2	C3	H11	109.573
C3	C2	H8	109.953	C3	C2	H9	109.953
C3	C4	H12	111.347	C3	C4	H13	110.946
C3	C4	H14	110.946	C4	C3	H10	109.297
C4	C3	H11	109.297	O5	C1	H6	110.412
O5	C1	H7	110.412	H6	C1	H7	108.351
H8	C2	H9	106.872	H10	C3	H11	106.470
H12	C4	H13	107.883	H12	C4	H14	107.883
H13	C4	H14	107.681

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

using model chemistry: B3LYP/SDD

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	-0.267
2	C	-0.294
3	C	-0.305
4	C	-0.634
5	O	-0.489
6	H	0.169
7	H	0.169
8	H	0.190
9	H	0.190
10	H	0.171
11	H	0.171
12	H	0.197
13	H	0.195
14	H	0.195
15	H	0.342

	x	y	z	Total
	0.186	-1.963	0.000	1.971
CHELPG
AIM
ESP

	x	y	z
x	8.334	0.091	0.000
y	0.091	6.357	0.000
z	0.000	0.000	5.861

<r²>	190.335
(<r²>)^1/2	13.796

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

using model chemistry: B3LYP/SDD

States and conformations

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