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	hartrees
Energy at 0K	-233.667702
Energy at 298.15K	-233.678824
HF Energy	-233.667702
Nuclear repulsion energy	185.200146

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3858	3720	26.30
2	A'	3110	2999	36.90
3	A'	3041	2932	52.82
4	A'	3035	2926	20.18
5	A'	3022	2914	23.19
6	A'	2976	2870	55.72
7	A'	1524	1469	3.68
8	A'	1506	1452	7.39
9	A'	1493	1440	1.12
10	A'	1488	1435	0.07
11	A'	1456	1404	6.25
12	A'	1411	1361	3.84
13	A'	1394	1345	2.31
14	A'	1314	1267	15.38
15	A'	1246	1202	40.83
16	A'	1120	1080	2.37
17	A'	1075	1037	15.84
18	A'	1067	1029	83.49
19	A'	1010	974	0.32
20	A'	912	879	14.27
21	A'	440	424	13.76
22	A'	396	381	0.12
23	A'	184	178	2.62
24	A"	3106	2995	63.00
25	A"	3086	2976	32.09
26	A"	3049	2940	4.88
27	A"	3006	2899	45.76
28	A"	1496	1443	8.63
29	A"	1327	1280	0.00
30	A"	1318	1271	1.13
31	A"	1250	1206	0.12
32	A"	1186	1144	1.69
33	A"	958	924	0.02
34	A"	818	789	1.10
35	A"	749	722	2.43
36	A"	263	253	119.88
37	A"	248	239	3.81
38	A"	114	110	0.98
39	A"	107	103	6.84

Atom	x (Å)	y (Å)	z (Å)
C1	1.349	-0.345	0.000
C2	0.000	0.341	0.000
C3	-1.167	-0.640	0.000
C4	-2.525	0.052	0.000
O5	2.363	0.652	0.000
H6	1.436	-0.990	0.887
H7	1.436	-0.990	-0.887
H8	-0.059	0.993	0.878
H9	-0.059	0.993	-0.878
H10	-1.093	-1.295	0.876
H11	-1.093	-1.295	-0.876
H12	-3.342	-0.673	0.000
H13	-2.645	0.687	0.882
H14	-2.645	0.687	-0.882
H15	3.219	0.216	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5140	2.5335	3.8944	1.4221	1.0997	1.0997	2.1322	2.1322	2.7633	2.7633	4.7029	4.2183	4.2183	1.9519
C2	1.5140		1.5249	2.5414	2.3831	2.1497	2.1497	1.0951	1.0951	2.1543	2.1543	3.4928	2.8091	2.8091	3.2212
C3	2.5335	1.5249		1.5239	3.7589	2.7724	2.7724	2.1598	2.1598	1.0962	1.0962	2.1754	2.1730	2.1730	4.4685
C4	3.8944	2.5414	1.5239		4.9243	4.1907	4.1907	2.7814	2.7814	2.1518	2.1518	1.0927	1.0935	1.0935	5.7459
O5	1.4221	2.3831	3.7589	4.9243		2.0834	2.0834	2.5987	2.5987	4.0626	4.0626	5.8569	5.0845	5.0845	0.9608
H6	1.0997	2.1497	2.7724	4.1907	2.0834		1.7741	2.4833	3.0468	2.5481	3.0984	4.8704	4.4119	4.7533	2.3275
H7	1.0997	2.1497	2.7724	4.1907	2.0834	1.7741		3.0468	2.4833	3.0984	2.5481	4.8704	4.7533	4.4119	2.3275
H8	2.1322	1.0951	2.1598	2.7814	2.5987	2.4833	3.0468		1.7564	2.5110	3.0629	3.7849	2.6033	3.1425	3.4814
H9	2.1322	1.0951	2.1598	2.7814	2.5987	3.0468	2.4833	1.7564		3.0629	2.5110	3.7849	3.1425	2.6033	3.4814
H10	2.7633	2.1543	1.0962	2.1518	4.0626	2.5481	3.0984	2.5110	3.0629		1.7516	2.4921	2.5171	3.0701	4.6524
H11	2.7633	2.1543	1.0962	2.1518	4.0626	3.0984	2.5481	3.0629	2.5110	1.7516		2.4921	3.0701	2.5171	4.6524
H12	4.7029	3.4928	2.1754	1.0927	5.8569	4.8704	4.8704	3.7849	3.7849	2.4921	2.4921		1.7651	1.7651	6.6209
H13	4.2183	2.8091	2.1730	1.0935	5.0845	4.4119	4.7533	2.6033	3.1425	2.5171	3.0701	1.7651		1.7639	5.9480
H14	4.2183	2.8091	2.1730	1.0935	5.0845	4.7533	4.4119	3.1425	2.6033	3.0701	2.5171	1.7651	1.7639		5.9480
H15	1.9519	3.2212	4.4685	5.7459	0.9608	2.3275	2.3275	3.4814	3.4814	4.6524	4.6524	6.6209	5.9480	5.9480

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.962	C1	C2	H8	108.547
C1	C2	H9	108.547	C1	O5	H15	108.444
C2	C1	O5	108.476	C2	C1	H6	109.647
C2	C1	H7	109.647	C2	C3	C4	112.940
C2	C3	H10	109.467	C2	C3	H11	109.467
C3	C2	H8	109.967	C3	C2	H9	109.967
C3	C4	H12	111.423	C3	C4	H13	111.180
C3	C4	H14	111.180	C4	C3	H10	109.342
C4	C3	H11	109.342	O5	C1	H6	110.764
O5	C1	H7	110.764	H6	C1	H7	107.533
H8	C2	H9	106.637	H10	C3	H11	106.050
H12	C4	H13	107.679	H12	C4	H14	107.679
H13	C4	H14	107.512

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

using model chemistry: B3PW91/TZVP

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	-0.116
2	C	-0.191
3	C	-0.209
4	C	-0.360
5	O	-0.369
6	H	0.092
7	H	0.092
8	H	0.113
9	H	0.113
10	H	0.107
11	H	0.107
12	H	0.127
13	H	0.115
14	H	0.115
15	H	0.265

	x	y	z	Total
	0.222	-1.621	0.000	1.636
CHELPG
AIM
ESP

	x	y	z
x	9.286	0.064	0.000
y	0.064	7.505	0.000
z	0.000	0.000	7.060

<r²>	186.655
(<r²>)^1/2	13.662

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

using model chemistry: B3PW91/TZVP

States and conformations

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