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	hartrees
Energy at 0K	-233.529694
Energy at 298.15K	-233.540845
HF Energy	-233.529694
Nuclear repulsion energy	185.575603

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3828	3633	16.89
2	A'	3155	2995	36.00
3	A'	3077	2921	49.72
4	A'	3073	2917	19.51
5	A'	3058	2903	23.02
6	A'	3003	2851	59.48
7	A'	1559	1480	3.20
8	A'	1539	1461	5.27
9	A'	1525	1448	1.15
10	A'	1518	1441	0.13
11	A'	1486	1411	8.94
12	A'	1440	1367	2.44
13	A'	1413	1342	4.24
14	A'	1328	1261	28.89
15	A'	1261	1197	43.74
16	A'	1140	1082	15.15
17	A'	1109	1053	55.24
18	A'	1088	1033	19.82
19	A'	1032	980	1.76
20	A'	922	875	13.26
21	A'	439	416	12.97
22	A'	393	373	0.13
23	A'	180	171	2.45
24	A"	3150	2990	57.56
25	A"	3127	2968	38.92
26	A"	3091	2934	5.34
27	A"	3034	2880	62.23
28	A"	1529	1451	7.34
29	A"	1339	1272	0.02
30	A"	1330	1262	1.32
31	A"	1262	1198	0.18
32	A"	1202	1141	2.43
33	A"	963	914	0.05
34	A"	820	778	1.61
35	A"	750	712	2.38
36	A"	298	282	128.77
37	A"	252	239	0.65
38	A"	115	109	4.08
39	A"	111	105	1.94

Atom	x (Å)	y (Å)	z (Å)
C1	1.352	-0.341	0.000
C2	0.000	0.338	0.000
C3	-1.162	-0.646	0.000
C4	-2.518	0.045	0.000
O5	2.346	0.663	0.000
H6	1.440	-0.989	0.885
H7	1.440	-0.989	-0.885
H8	-0.059	0.991	0.878
H9	-0.059	0.991	-0.878
H10	-1.085	-1.301	0.876
H11	-1.085	-1.301	-0.876
H12	-3.336	-0.679	0.000
H13	-2.635	0.681	0.882
H14	-2.635	0.681	-0.882
H15	3.207	0.230	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5133	2.5323	3.8891	1.4130	1.1006	1.1006	2.1296	2.1296	2.7623	2.7623	4.7005	4.2098	4.2098	1.9407
C2	1.5133		1.5226	2.5348	2.3686	2.1494	2.1494	1.0953	1.0953	2.1523	2.1523	3.4879	2.8000	2.8000	3.2090
C3	2.5323	1.5226		1.5218	3.7442	2.7699	2.7699	2.1603	2.1603	1.0965	1.0965	2.1747	2.1702	2.1702	4.4557
C4	3.8891	2.5348	1.5218		4.9031	4.1856	4.1856	2.7773	2.7773	2.1517	2.1517	1.0928	1.0937	1.0937	5.7279
O5	1.4130	2.3686	3.7442	4.9031		2.0817	2.0817	2.5808	2.5808	4.0498	4.0498	5.8388	5.0590	5.0590	0.9640
H6	1.1006	2.1494	2.7699	4.1856	2.0817		1.7709	2.4834	3.0455	2.5450	3.0951	4.8677	4.4044	4.7458	2.3216
H7	1.1006	2.1494	2.7699	4.1856	2.0817	1.7709		3.0455	2.4834	3.0951	2.5450	4.8677	4.7458	4.4044	2.3216
H8	2.1296	1.0953	2.1603	2.7773	2.5808	2.4834	3.0455		1.7552	2.5115	3.0632	3.7820	2.5954	3.1357	3.4663
H9	2.1296	1.0953	2.1603	2.7773	2.5808	3.0455	2.4834	1.7552		3.0632	2.5115	3.7820	3.1357	2.5954	3.4663
H10	2.7623	2.1523	1.0965	2.1517	4.0498	2.5450	3.0951	2.5115	3.0632		1.7521	2.4939	2.5157	3.0692	4.6406
H11	2.7623	2.1523	1.0965	2.1517	4.0498	3.0951	2.5450	3.0632	2.5115	1.7521		2.4939	3.0692	2.5157	4.6406
H12	4.7005	3.4879	2.1747	1.0928	5.8388	4.8677	4.8677	3.7820	3.7820	2.4939	2.4939		1.7661	1.7661	6.6061
H13	4.2098	2.8000	2.1702	1.0937	5.0590	4.4044	4.7458	2.5954	3.1357	2.5157	3.0692	1.7661		1.7641	5.9259
H14	4.2098	2.8000	2.1702	1.0937	5.0590	4.7458	4.4044	3.1357	2.5954	3.0692	2.5157	1.7661	1.7641		5.9259
H15	1.9407	3.2090	4.4557	5.7279	0.9640	2.3216	2.3216	3.4663	3.4663	4.6406	4.6406	6.6061	5.9259	5.9259

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.049	C1	C2	H8	108.380
C1	C2	H9	108.380	C1	O5	H15	107.974
C2	C1	O5	108.030	C2	C1	H6	109.623
C2	C1	H7	109.623	C2	C3	C4	112.736
C2	C3	H10	109.454	C2	C3	H11	109.454
C3	C2	H8	110.152	C3	C2	H9	110.152
C3	C4	H12	111.504	C3	C4	H13	111.080
C3	C4	H14	111.080	C4	C3	H10	109.456
C4	C3	H11	109.456	O5	C1	H6	111.217
O5	C1	H7	111.217	H6	C1	H7	107.124
H8	C2	H9	106.492	H10	C3	H11	106.066
H12	C4	H13	107.748	H12	C4	H14	107.748
H13	C4	H14	107.500

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

using model chemistry: B1B95/6-31G*

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	-0.058
2	C	-0.304
3	C	-0.308
4	C	-0.487
5	O	-0.633
6	H	0.132
7	H	0.132
8	H	0.166
9	H	0.166
10	H	0.153
11	H	0.153
12	H	0.161
13	H	0.162
14	H	0.162
15	H	0.403

	x	y	z	Total
	0.322	-1.502	0.000	1.536
CHELPG
AIM
ESP

	x	y	z
x	8.222	0.069	0.000
y	0.069	6.549	0.000
z	0.000	0.000	6.198

<r²>	185.250
(<r²>)^1/2	13.611

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

using model chemistry: B1B95/6-31G*

States and conformations

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