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	hartrees
Energy at 0K	-233.641965
Energy at 298.15K	-233.653115
HF Energy	-233.641965
Nuclear repulsion energy	185.075313

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3894	3732	32.26
2	A'	3137	3006	36.95
3	A'	3059	2932	51.97
4	A'	3051	2924	22.97
5	A'	3043	2916	26.52
6	A'	3003	2878	53.99
7	A'	1504	1441	3.55
8	A'	1488	1426	5.91
9	A'	1477	1416	0.84
10	A'	1471	1409	0.34
11	A'	1447	1387	5.71
12	A'	1400	1341	2.81
13	A'	1384	1326	4.84
14	A'	1304	1250	28.18
15	A'	1245	1193	25.47
16	A'	1123	1076	7.53
17	A'	1092	1046	34.06
18	A'	1081	1036	61.55
19	A'	1025	982	0.54
20	A'	914	876	11.03
21	A'	442	424	12.61
22	A'	397	381	0.07
23	A'	186	178	2.30
24	A"	3131	3000	62.87
25	A"	3110	2981	34.72
26	A"	3076	2948	3.47
27	A"	3041	2914	37.07
28	A"	1477	1416	7.61
29	A"	1316	1262	0.03
30	A"	1309	1255	0.76
31	A"	1240	1189	0.10
32	A"	1178	1129	1.22
33	A"	947	908	0.00
34	A"	809	775	0.73
35	A"	737	706	2.25
36	A"	292	280	108.28
37	A"	245	235	0.98
38	A"	112	107	0.72
39	A"	103	99	5.65

Atom	x (Å)	y (Å)	z (Å)
C1	1.349	-0.347	0.000
C2	0.000	0.341	0.000
C3	-1.167	-0.640	0.000
C4	-2.524	0.053	0.000
O5	2.360	0.652	0.000
H6	1.441	-0.992	0.891
H7	1.441	-0.992	-0.891
H8	-0.058	0.996	0.881
H9	-0.058	0.996	-0.881
H10	-1.093	-1.298	0.880
H11	-1.093	-1.298	-0.880
H12	-3.345	-0.675	0.000
H13	-2.642	0.691	0.886
H14	-2.642	0.691	-0.886
H15	3.219	0.223	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5143	2.5326	3.8931	1.4218	1.1035	1.1035	2.1359	2.1359	2.7641	2.7641	4.7049	4.2179	4.2179	1.9551
C2	1.5143		1.5245	2.5400	2.3805	2.1560	2.1560	1.0997	1.0997	2.1573	2.1573	3.4955	2.8086	2.8086	3.2210
C3	2.5326	1.5245		1.5236	3.7562	2.7786	2.7786	2.1639	2.1639	1.1006	1.1006	2.1781	2.1757	2.1757	4.4698
C4	3.8931	2.5400	1.5236		4.9203	4.1962	4.1962	2.7826	2.7826	2.1551	2.1551	1.0972	1.0983	1.0983	5.7450
O5	1.4218	2.3805	3.7562	4.9203		2.0833	2.0833	2.5971	2.5971	4.0620	4.0620	5.8571	5.0802	5.0802	0.9599
H6	1.1035	2.1560	2.7786	4.1962	2.0833		1.7818	2.4905	3.0567	2.5531	3.1068	4.8787	4.4168	4.7609	2.3300
H7	1.1035	2.1560	2.7786	4.1962	2.0833	1.7818		3.0567	2.4905	3.1068	2.5531	4.8787	4.7609	4.4168	2.3300
H8	2.1359	1.0997	2.1639	2.7826	2.5971	2.4905	3.0567		1.7627	2.5164	3.0713	3.7905	2.6015	3.1451	3.4807
H9	2.1359	1.0997	2.1639	2.7826	2.5971	3.0567	2.4905	1.7627		3.0713	2.5164	3.7905	3.1451	2.6015	3.4807
H10	2.7641	2.1573	1.1006	2.1551	4.0620	2.5531	3.1068	2.5164	3.0713		1.7590	2.4962	2.5208	3.0777	4.6561
H11	2.7641	2.1573	1.1006	2.1551	4.0620	3.1068	2.5531	3.0713	2.5164	1.7590		2.4962	3.0777	2.5208	4.6561
H12	4.7049	3.4955	2.1781	1.0972	5.8571	4.8787	4.8787	3.7905	3.7905	2.4962	2.4962		1.7733	1.7733	6.6246
H13	4.2179	2.8086	2.1757	1.0983	5.0802	4.4168	4.7609	2.6015	3.1451	2.5208	3.0777	1.7733		1.7722	5.9460
H14	4.2179	2.8086	2.1757	1.0983	5.0802	4.7609	4.4168	3.1451	2.6015	3.0777	2.5208	1.7733	1.7722		5.9460
H15	1.9551	3.2210	4.4698	5.7450	0.9599	2.3300	2.3300	3.4807	3.4807	4.6561	4.6561	6.6246	5.9460	5.9460

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.906	C1	C2	H8	108.553
C1	C2	H9	108.553	C1	O5	H15	108.799
C2	C1	O5	108.305	C2	C1	H6	109.895
C2	C1	H7	109.895	C2	C3	C4	112.878
C2	C3	H10	109.468	C2	C3	H11	109.468
C3	C2	H8	110.039	C3	C2	H9	110.039
C3	C4	H12	111.380	C3	C4	H13	111.121
C3	C4	H14	111.121	C4	C3	H10	109.356
C4	C3	H11	109.356	O5	C1	H6	110.538
O5	C1	H7	110.538	H6	C1	H7	107.671
H8	C2	H9	106.532	H10	C3	H11	106.087
H12	C4	H13	107.737	H12	C4	H14	107.737
H13	C4	H14	107.566

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

using model chemistry: mPW1PW91/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	1.024
2	C	0.338
3	C	0.631
4	C	0.376
5	O	-0.530
6	H	-0.277
7	H	-0.277
8	H	-0.246
9	H	-0.246
10	H	-0.275
11	H	-0.275
12	H	-0.130
13	H	-0.121
14	H	-0.121
15	H	0.128

	x	y	z	Total
	0.131	-1.531	0.000	1.537
CHELPG
AIM
ESP

	x	y	z
x	10.105	0.090	0.000
y	0.090	8.140	0.000
z	0.000	0.000	7.499

<r²>	186.793
(<r²>)^1/2	13.667

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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