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	hartrees
Energy at 0K	-233.628810
Energy at 298.15K	-233.639996
HF Energy	-233.628810
Nuclear repulsion energy	185.178281

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3826	3683	9.59
2	A'	3107	2991	46.11
3	A'	3039	2926	60.54
4	A'	3033	2920	22.09
5	A'	3020	2907	30.00
6	A'	2970	2859	64.78
7	A'	1538	1480	2.86
8	A'	1520	1463	8.04
9	A'	1505	1449	1.55
10	A'	1498	1442	0.07
11	A'	1476	1421	3.46
12	A'	1422	1369	4.51
13	A'	1402	1350	4.67
14	A'	1324	1275	31.50
15	A'	1258	1211	44.02
16	A'	1125	1083	3.07
17	A'	1086	1045	54.73
18	A'	1076	1036	35.85
19	A'	1019	981	0.61
20	A'	915	881	14.75
21	A'	442	425	14.28
22	A'	397	382	0.08
23	A'	185	178	2.80
24	A"	3104	2988	80.92
25	A"	3083	2968	39.03
26	A"	3045	2932	5.77
27	A"	2998	2886	59.05
28	A"	1514	1457	9.74
29	A"	1340	1290	0.05
30	A"	1330	1280	0.84
31	A"	1257	1210	0.16
32	A"	1191	1147	2.47
33	A"	962	926	0.11
34	A"	819	788	1.52
35	A"	745	718	2.75
36	A"	306	294	139.91
37	A"	252	243	0.52
38	A"	116	112	0.72
39	A"	110	106	5.42

Atom	x (Å)	y (Å)	z (Å)
C1	1.357	-0.337	0.000
C2	0.000	0.335	0.000
C3	-1.163	-0.652	0.000
C4	-2.525	0.034	0.000
O5	2.350	0.677	0.000
H6	1.454	-0.982	0.888
H7	1.454	-0.982	-0.888
H8	-0.059	0.990	0.877
H9	-0.059	0.990	-0.877
H10	-1.087	-1.309	0.876
H11	-1.087	-1.309	-0.876
H12	-3.341	-0.693	0.000
H13	-2.650	0.671	0.882
H14	-2.650	0.671	-0.882
H15	3.213	0.255	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5144	2.5398	3.8994	1.4185	1.1017	1.1017	2.1301	2.1301	2.7723	2.7723	4.7119	4.2245	4.2245	1.9484
C2	1.5144		1.5257	2.5426	2.3743	2.1536	2.1536	1.0966	1.0966	2.1572	2.1572	3.4962	2.8127	2.8127	3.2143
C3	2.5398	1.5257		1.5247	3.7556	2.7835	2.7835	2.1645	2.1645	1.0978	1.0978	2.1786	2.1763	2.1763	4.4695
C4	3.8994	2.5426	1.5247		4.9165	4.2015	4.2015	2.7860	2.7860	2.1540	2.1540	1.0939	1.0947	1.0947	5.7423
O5	1.4185	2.3743	3.7556	4.9165		2.0833	2.0833	2.5830	2.5830	4.0646	4.0646	5.8536	5.0765	5.0765	0.9611
H6	1.1017	2.1536	2.7835	4.2015	2.0833		1.7756	2.4860	3.0490	2.5622	3.1105	4.8856	4.4240	4.7649	2.3265
H7	1.1017	2.1536	2.7835	4.2015	2.0833	1.7756		3.0490	2.4860	3.1105	2.5622	4.8856	4.7649	4.4240	2.3265
H8	2.1301	1.0966	2.1645	2.7860	2.5830	2.4860	3.0490		1.7550	2.5187	3.0689	3.7916	2.6100	3.1477	3.4672
H9	2.1301	1.0966	2.1645	2.7860	2.5830	3.0490	2.4860	1.7550		3.0689	2.5187	3.7916	3.1477	2.6100	3.4672
H10	2.7723	2.1572	1.0978	2.1540	4.0646	2.5622	3.1105	2.5187	3.0689		1.7518	2.4958	2.5222	3.0744	4.6590
H11	2.7723	2.1572	1.0978	2.1540	4.0646	3.1105	2.5622	3.0689	2.5187	1.7518		2.4958	3.0744	2.5222	4.6590
H12	4.7119	3.4962	2.1786	1.0939	5.8536	4.8856	4.8856	3.7916	3.7916	2.4958	2.4958		1.7655	1.7655	6.6230
H13	4.2245	2.8127	2.1763	1.0947	5.0765	4.4240	4.7649	2.6100	3.1477	2.5222	3.0744	1.7655		1.7642	5.9435
H14	4.2245	2.8127	2.1763	1.0947	5.0765	4.7649	4.4240	3.1477	2.6100	3.0744	2.5222	1.7655	1.7642		5.9435
H15	1.9484	3.2143	4.4695	5.7423	0.9611	2.3265	2.3265	3.4672	3.4672	4.6590	4.6590	6.6230	5.9435	5.9435

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.326	C1	C2	H8	108.277
C1	C2	H9	108.277	C1	O5	H15	108.392
C2	C1	O5	108.057	C2	C1	H6	109.814
C2	C1	H7	109.814	C2	C3	C4	112.928
C2	C3	H10	109.543	C2	C3	H11	109.543
C3	C2	H8	110.194	C3	C2	H9	110.194
C3	C4	H12	111.544	C3	C4	H13	111.312
C3	C4	H14	111.312	C4	C3	H10	109.362
C4	C3	H11	109.362	O5	C1	H6	110.886
O5	C1	H7	110.886	H6	C1	H7	107.386
H8	C2	H9	106.303	H10	C3	H11	105.858
H12	C4	H13	107.544	H12	C4	H14	107.544
H13	C4	H14	107.372

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

using model chemistry: B3PW91/6-311G*

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	-0.172
2	C	-0.452
3	C	-0.441
4	C	-0.647
5	O	-0.577
6	H	0.187
7	H	0.187
8	H	0.223
9	H	0.223
10	H	0.211
11	H	0.211
12	H	0.221
13	H	0.219
14	H	0.219
15	H	0.389

	x	y	z	Total
	0.405	-1.596	0.000	1.646
CHELPG
AIM
ESP

	x	y	z
x	8.819	0.033	0.000
y	0.033	7.084	0.000
z	0.000	0.000	6.556

<r²>	186.497
(<r²>)^1/2	13.656

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

using model chemistry: B3PW91/6-311G*

States and conformations

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