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	hartrees
Energy at 0K	-233.557352
Energy at 298.15K	-233.568457
HF Energy	-233.557352
Nuclear repulsion energy	185.477456

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3906	3737	31.67
2	A'	3146	3010	36.77
3	A'	3068	2935	49.18
4	A'	3062	2929	26.67
5	A'	3050	2918	28.68
6	A'	3008	2877	60.26
7	A'	1529	1463	3.40
8	A'	1512	1447	7.35
9	A'	1500	1435	1.42
10	A'	1495	1430	0.10
11	A'	1456	1393	10.64
12	A'	1418	1357	3.72
13	A'	1394	1333	1.96
14	A'	1306	1249	19.43
15	A'	1240	1186	40.93
16	A'	1125	1076	12.16
17	A'	1095	1048	57.66
18	A'	1080	1033	36.99
19	A'	1022	978	0.51
20	A'	915	876	13.44
21	A'	438	419	14.13
22	A'	393	376	0.13
23	A'	180	172	2.71
24	A"	3140	3004	58.68
25	A"	3120	2985	37.02
26	A"	3084	2950	5.23
27	A"	3044	2912	45.61
28	A"	1503	1438	9.52
29	A"	1325	1267	0.00
30	A"	1316	1259	1.56
31	A"	1250	1196	0.20
32	A"	1187	1135	1.88
33	A"	953	912	0.02
34	A"	813	777	1.17
35	A"	743	711	1.99
36	A"	276	264	133.12
37	A"	248	238	2.04
38	A"	112	107	1.69
39	A"	107	103	5.82

Atom	x (Å)	y (Å)	z (Å)
C1	1.348	-0.346	0.000
C2	0.000	0.340	0.000
C3	-1.165	-0.642	0.000
C4	-2.520	0.052	0.000
O5	2.354	0.653	0.000
H6	1.439	-0.988	0.887
H7	1.439	-0.988	-0.887
H8	-0.058	0.992	0.878
H9	-0.058	0.992	-0.878
H10	-1.091	-1.296	0.876
H11	-1.091	-1.296	-0.876
H12	-3.339	-0.670	0.000
H13	-2.636	0.688	0.882
H14	-2.636	0.688	-0.882
H15	3.217	0.233	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5128	2.5301	3.8883	1.4176	1.0987	1.0987	2.1303	2.1303	2.7600	2.7600	4.6985	4.2096	4.2096	1.9562
C2	1.5128		1.5231	2.5360	2.3744	2.1496	2.1496	1.0949	1.0949	2.1526	2.1526	3.4884	2.8013	2.8013	3.2186
C3	2.5301	1.5231		1.5224	3.7490	2.7720	2.7720	2.1596	2.1596	1.0960	1.0960	2.1748	2.1704	2.1704	4.4678
C4	3.8883	2.5360	1.5224		4.9101	4.1878	4.1878	2.7772	2.7772	2.1512	2.1512	1.0921	1.0932	1.0932	5.7393
O5	1.4176	2.3744	3.7490	4.9101		2.0781	2.0781	2.5886	2.5886	4.0535	4.0535	5.8445	5.0671	5.0671	0.9603
H6	1.0987	2.1496	2.7720	4.1878	2.0781		1.7739	2.4822	3.0455	2.5480	3.0983	4.8699	4.4060	4.7477	2.3322
H7	1.0987	2.1496	2.7720	4.1878	2.0781	1.7739		3.0455	2.4822	3.0983	2.5480	4.8699	4.7477	4.4060	2.3322
H8	2.1303	1.0949	2.1596	2.7772	2.5886	2.4822	3.0455		1.7553	2.5104	3.0622	3.7812	2.5959	3.1359	3.4744
H9	2.1303	1.0949	2.1596	2.7772	2.5886	3.0455	2.4822	1.7553		3.0622	2.5104	3.7812	3.1359	2.5959	3.4744
H10	2.7600	2.1526	1.0960	2.1512	4.0535	2.5480	3.0983	2.5104	3.0622		1.7518	2.4932	2.5151	3.0683	4.6538
H11	2.7600	2.1526	1.0960	2.1512	4.0535	3.0983	2.5480	3.0622	2.5104	1.7518		2.4932	3.0683	2.5151	4.6538
H12	4.6985	3.4884	2.1748	1.0921	5.8445	4.8699	4.8699	3.7812	3.7812	2.4932	2.4932		1.7648	1.7648	6.6178
H13	4.2096	2.8013	2.1704	1.0932	5.0671	4.4060	4.7477	2.5959	3.1359	2.5151	3.0683	1.7648		1.7633	5.9364
H14	4.2096	2.8013	2.1704	1.0932	5.0671	4.7477	4.4060	3.1359	2.5959	3.0683	2.5151	1.7648	1.7633		5.9364
H15	1.9562	3.2186	4.4678	5.7393	0.9603	2.3322	2.3322	3.4744	3.4744	4.6538	4.6538	6.6178	5.9364	5.9364

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.900	C1	C2	H8	108.497
C1	C2	H9	108.497	C1	O5	H15	109.184
C2	C1	O5	108.199	C2	C1	H6	109.781
C2	C1	H7	109.781	C2	C3	C4	112.753
C2	C3	H10	109.468	C2	C3	H11	109.468
C3	C2	H8	110.081	C3	C2	H9	110.081
C3	C4	H12	111.510	C3	C4	H13	111.093
C3	C4	H14	111.093	C4	C3	H10	109.411
C4	C3	H11	109.411	O5	C1	H6	110.711
O5	C1	H7	110.711	H6	C1	H7	107.656
H8	C2	H9	106.566	H10	C3	H11	106.112
H12	C4	H13	107.724	H12	C4	H14	107.724
H13	C4	H14	107.514

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

using model chemistry: B1B95/6-31+G**

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	-0.128
2	C	-0.293
3	C	-0.193
4	C	-0.570
5	O	-0.538
6	H	0.132
7	H	0.132
8	H	0.166
9	H	0.166
10	H	0.151
11	H	0.151
12	H	0.157
13	H	0.158
14	H	0.158
15	H	0.351

	x	y	z	Total
	0.176	-1.693	0.000	1.702
CHELPG
AIM
ESP

	x	y	z
x	9.032	0.084	0.000
y	0.084	7.471	0.000
z	0.000	0.000	6.906

<r²>	186.113
(<r²>)^1/2	13.642

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

using model chemistry: B1B95/6-31+G**

States and conformations

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