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	hartrees
Energy at 0K	-233.580621
Energy at 298.15K	-233.591874
HF Energy	-233.580621
Nuclear repulsion energy	185.152374

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3903	3903	43.99
2	A'	3129	3129	32.29
3	A'	3068	3068	45.39
4	A'	3052	3052	21.29
5	A'	3048	3048	26.35
6	A'	3029	3029	45.89
7	A'	1503	1503	3.57
8	A'	1484	1484	6.91
9	A'	1473	1473	0.88
10	A'	1464	1464	0.69
11	A'	1448	1448	5.33
12	A'	1394	1394	3.25
13	A'	1375	1375	6.87
14	A'	1302	1302	38.95
15	A'	1244	1244	21.32
16	A'	1130	1130	31.96
17	A'	1106	1106	51.45
18	A'	1086	1086	11.30
19	A'	1033	1033	0.06
20	A'	911	911	9.91
21	A'	447	447	12.78
22	A'	400	400	0.07
23	A'	188	188	2.07
24	A"	3128	3128	80.13
25	A"	3117	3117	12.74
26	A"	3084	3084	2.27
27	A"	3065	3065	32.06
28	A"	1469	1469	8.17
29	A"	1309	1309	0.01
30	A"	1303	1303	0.50
31	A"	1237	1237	0.16
32	A"	1177	1177	1.45
33	A"	943	943	0.07
34	A"	805	805	0.95
35	A"	729	729	1.83
36	A"	371	371	113.55
37	A"	235	235	0.46
38	A"	122	122	2.34
39	A"	106	106	1.74

Atom	x (Å)	y (Å)	z (Å)
C1	1.345	-0.358	0.000
C2	0.000	0.341	0.000
C3	-1.169	-0.639	0.000
C4	-2.519	0.072	0.000
O5	2.359	0.639	0.000
H6	1.432	-1.000	0.892
H7	1.432	-1.000	-0.892
H8	-0.055	0.994	0.883
H9	-0.055	0.994	-0.883
H10	-1.098	-1.293	0.881
H11	-1.098	-1.293	-0.881
H12	-3.350	-0.644	0.000
H13	-2.621	0.711	0.887
H14	-2.621	0.711	-0.887
H15	3.220	0.212	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5159	2.5296	3.8882	1.4215	1.1028	1.1028	2.1367	2.1367	2.7607	2.7607	4.7039	4.2025	4.2025	1.9589
C2	1.5159		1.5255	2.5337	2.3775	2.1554	2.1554	1.0995	1.0995	2.1574	2.1574	3.4919	2.7918	2.7918	3.2222
C3	2.5296	1.5255		1.5261	3.7520	2.7733	2.7733	2.1651	2.1651	1.1000	1.1000	2.1812	2.1723	2.1723	4.4701
C4	3.8882	2.5337	1.5261		4.9110	4.1902	4.1902	2.7759	2.7759	2.1588	2.1588	1.0965	1.0981	1.0981	5.7406
O5	1.4215	2.3775	3.7520	4.9110		2.0834	2.0834	2.5943	2.5943	4.0571	4.0571	5.8512	5.0589	5.0589	0.9611
H6	1.1028	2.1554	2.7733	4.1902	2.0834		1.7849	2.4867	3.0556	2.5471	3.1039	4.8777	4.3995	4.7457	2.3363
H7	1.1028	2.1554	2.7733	4.1902	2.0834	1.7849		3.0556	2.4867	3.1039	2.5471	4.8777	4.7457	4.3995	2.3363
H8	2.1367	1.0995	2.1651	2.7759	2.5943	2.4867	3.0556		1.7667	2.5138	3.0714	3.7845	2.5822	3.1308	3.4803
H9	2.1367	1.0995	2.1651	2.7759	2.5943	3.0556	2.4867	1.7667		3.0714	2.5138	3.7845	3.1308	2.5822	3.4803
H10	2.7607	2.1574	1.1000	2.1588	4.0571	2.5471	3.1039	2.5138	3.0714		1.7629	2.5041	2.5174	3.0765	4.6565
H11	2.7607	2.1574	1.1000	2.1588	4.0571	3.1039	2.5471	3.0714	2.5138	1.7629		2.5041	3.0765	2.5174	4.6565
H12	4.7039	3.4919	2.1812	1.0965	5.8512	4.8777	4.8777	3.7845	3.7845	2.5041	2.5041		1.7759	1.7759	6.6251
H13	4.2025	2.7918	2.1723	1.0981	5.0589	4.3995	4.7457	2.5822	3.1308	2.5174	3.0765	1.7759		1.7739	5.9289
H14	4.2025	2.7918	2.1723	1.0981	5.0589	4.7457	4.3995	3.1308	2.5822	3.0765	2.5174	1.7759	1.7739		5.9289
H15	1.9589	3.2222	4.4701	5.7406	0.9611	2.3363	2.3363	3.4803	3.4803	4.6565	4.6565	6.6251	5.9289	5.9289

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.555	C1	C2	H8	108.517
C1	C2	H9	108.517	C1	O5	H15	109.073
C2	C1	O5	108.031	C2	C1	H6	109.778
C2	C1	H7	109.778	C2	C3	C4	112.255
C2	C3	H10	109.445	C2	C3	H11	109.445
C3	C2	H8	110.079	C3	C2	H9	110.079
C3	C4	H12	111.498	C3	C4	H13	110.687
C3	C4	H14	110.687	C4	C3	H10	109.510
C4	C3	H11	109.510	O5	C1	H6	110.607
O5	C1	H7	110.607	H6	C1	H7	108.041
H8	C2	H9	106.914	H10	C3	H11	106.509
H12	C4	H13	108.039	H12	C4	H14	108.039
H13	C4	H14	107.752

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

using model chemistry: M06-2X/aug-cc-pVDZ

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	1.275
2	C	0.701
3	C	1.012
4	C	0.729
5	O	-0.473
6	H	-0.424
7	H	-0.424
8	H	-0.446
9	H	-0.446
10	H	-0.462
11	H	-0.462
12	H	-0.228
13	H	-0.242
14	H	-0.242
15	H	0.129

	x	y	z	Total
	0.137	-1.546	0.000	1.552
CHELPG
AIM
ESP

	x	y	z
x	10.044	0.077	0.000
y	0.077	8.126	0.000
z	0.000	0.000	7.495

<r²>	186.406
(<r²>)^1/2	13.653

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

using model chemistry: M06-2X/aug-cc-pVDZ

States and conformations

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