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	hartrees
Energy at 0K	-233.563531
Energy at 298.15K	-233.574765
HF Energy	-233.563531
Nuclear repulsion energy	185.523118

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3914	3728	34.52
2	A'	3137	2988	27.26
3	A'	3063	2917	43.32
4	A'	3052	2907	21.14
5	A'	3047	2902	12.40
6	A'	3009	2866	47.98
7	A'	1530	1457	2.84
8	A'	1509	1437	3.86
9	A'	1495	1424	1.09
10	A'	1488	1417	0.17
11	A'	1473	1403	7.08
12	A'	1410	1343	2.01
13	A'	1395	1329	5.21
14	A'	1316	1253	33.49
15	A'	1253	1193	35.14
16	A'	1148	1094	40.13
17	A'	1112	1059	35.58
18	A'	1085	1034	10.12
19	A'	1031	982	1.41
20	A'	915	872	10.04
21	A'	446	425	11.59
22	A'	400	381	0.07
23	A'	186	178	1.83
24	A"	3133	2984	50.40
25	A"	3114	2966	31.00
26	A"	3082	2936	3.22
27	A"	3041	2896	47.81
28	A"	1499	1428	6.34
29	A"	1323	1260	0.09
30	A"	1316	1253	0.61
31	A"	1250	1190	0.44
32	A"	1193	1136	2.25
33	A"	948	903	0.16
34	A"	809	770	1.34
35	A"	736	701	1.53
36	A"	342	326	113.50
37	A"	239	228	0.33
38	A"	127	121	2.27
39	A"	109	104	1.06

Atom	x (Å)	y (Å)	z (Å)
C1	1.349	-0.345	0.000
C2	0.000	0.342	0.000
C3	-1.157	-0.650	0.000
C4	-2.513	0.046	0.000
O5	2.339	0.665	0.000
H6	1.439	-0.988	0.888
H7	1.439	-0.988	-0.888
H8	-0.060	0.993	0.880
H9	-0.060	0.993	-0.880
H10	-1.079	-1.302	0.878
H11	-1.079	-1.302	-0.878
H12	-3.331	-0.678	0.000
H13	-2.625	0.682	0.883
H14	-2.625	0.682	-0.883
H15	3.194	0.232	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5137	2.5241	3.8817	1.4141	1.1000	1.1000	2.1326	2.1326	2.7532	2.7532	4.6920	4.1983	4.1983	1.9332
C2	1.5137		1.5234	2.5304	2.3612	2.1510	2.1510	1.0959	1.0959	2.1533	2.1533	3.4839	2.7903	2.7903	3.1960
C3	2.5241	1.5234		1.5242	3.7346	2.7640	2.7640	2.1618	2.1618	1.0966	1.0966	2.1747	2.1697	2.1697	4.4392
C4	3.8817	2.5304	1.5242		4.8914	4.1802	4.1802	2.7727	2.7727	2.1553	2.1553	1.0925	1.0939	1.0939	5.7102
O5	1.4141	2.3612	3.7346	4.8914		2.0808	2.0808	2.5761	2.5761	4.0397	4.0397	5.8270	5.0419	5.0419	0.9586
H6	1.1000	2.1510	2.7640	4.1802	2.0808		1.7762	2.4836	3.0485	2.5370	3.0911	4.8618	4.3933	4.7369	2.3145
H7	1.1000	2.1510	2.7640	4.1802	2.0808	1.7762		3.0485	2.4836	3.0911	2.5370	4.8618	4.7369	4.3933	2.3145
H8	2.1326	1.0959	2.1618	2.7727	2.5761	2.4836	3.0485		1.7592	2.5108	3.0647	3.7771	2.5838	3.1277	3.4557
H9	2.1326	1.0959	2.1618	2.7727	2.5761	3.0485	2.4836	1.7592		3.0647	2.5108	3.7771	3.1277	2.5838	3.4557
H10	2.7532	2.1533	1.0966	2.1553	4.0397	2.5370	3.0911	2.5108	3.0647		1.7556	2.4968	2.5153	3.0704	4.6238
H11	2.7532	2.1533	1.0966	2.1553	4.0397	3.0911	2.5370	3.0647	2.5108	1.7556		2.4968	3.0704	2.5153	4.6238
H12	4.6920	3.4839	2.1747	1.0925	5.8270	4.8618	4.8618	3.7771	3.7771	2.4968	2.4968		1.7685	1.7685	6.5884
H13	4.1983	2.7903	2.1697	1.0939	5.0419	4.3933	4.7369	2.5838	3.1277	2.5153	3.0704	1.7685		1.7660	5.9029
H14	4.1983	2.7903	2.1697	1.0939	5.0419	4.7369	4.3933	3.1277	2.5838	3.0704	2.5153	1.7685	1.7660		5.9029
H15	1.9332	3.1960	4.4392	5.7102	0.9586	2.3145	2.3145	3.4557	3.4557	4.6238	4.6238	6.5884	5.9029	5.9029

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.417	C1	C2	H8	108.556
C1	C2	H9	108.556	C1	O5	H15	107.572
C2	C1	O5	107.454	C2	C1	H6	109.752
C2	C1	H7	109.752	C2	C3	C4	112.256
C2	C3	H10	109.466	C2	C3	H11	109.466
C3	C2	H8	110.179	C3	C2	H9	110.179
C3	C4	H12	111.349	C3	C4	H13	110.869
C3	C4	H14	110.869	C4	C3	H10	109.564
C4	C3	H11	109.564	O5	C1	H6	111.103
O5	C1	H7	111.103	H6	C1	H7	107.680
H8	C2	H9	106.773	H10	C3	H11	106.350
H12	C4	H13	107.976	H12	C4	H14	107.976
H13	C4	H14	107.653

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

using model chemistry: M06-2X/6-31G(2df,p)

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	-0.045
2	C	-0.199
3	C	-0.214
4	C	-0.406
5	O	-0.486
6	H	0.094
7	H	0.094
8	H	0.121
9	H	0.121
10	H	0.111
11	H	0.111
12	H	0.128
13	H	0.129
14	H	0.129
15	H	0.312

	x	y	z	Total
	0.293	-1.380	0.000	1.410
CHELPG
AIM
ESP

	x	y	z
x	8.597	0.072	0.000
y	0.072	6.844	0.000
z	0.000	0.000	6.527

<r²>	185.375
(<r²>)^1/2	13.615

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

using model chemistry: M06-2X/6-31G(2df,p)

States and conformations

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