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	hartrees
Energy at 0K	-233.593888
Energy at 298.15K	-233.605034
HF Energy	-233.593888
Nuclear repulsion energy	184.978330

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3868	3707	16.82
2	A'	3131	3001	35.86
3	A'	3052	2925	52.11
4	A'	3048	2921	18.39
5	A'	3033	2907	23.49
6	A'	2973	2849	60.62
7	A'	1537	1473	3.31
8	A'	1517	1454	5.16
9	A'	1505	1442	0.97
10	A'	1498	1435	0.10
11	A'	1469	1408	7.88
12	A'	1422	1363	2.54
13	A'	1399	1341	3.97
14	A'	1316	1262	25.10
15	A'	1249	1197	43.29
16	A'	1129	1082	11.75
17	A'	1093	1047	54.66
18	A'	1074	1030	25.46
19	A'	1018	976	1.87
20	A'	914	876	14.26
21	A'	440	422	12.79
22	A'	396	379	0.11
23	A'	185	177	2.44
24	A"	3127	2997	55.87
25	A"	3102	2973	38.98
26	A"	3067	2939	6.04
27	A"	3004	2879	62.10
28	A"	1508	1445	6.91
29	A"	1329	1274	0.04
30	A"	1320	1265	1.11
31	A"	1252	1200	0.13
32	A"	1192	1142	2.27
33	A"	958	918	0.03
34	A"	816	782	1.44
35	A"	747	715	2.85
36	A"	283	271	123.48
37	A"	253	242	1.24
38	A"	116	112	2.60
39	A"	112	108	3.43

Atom	x (Å)	y (Å)	z (Å)
C1	1.359	-0.339	0.000
C2	0.000	0.339	0.000
C3	-1.166	-0.648	0.000
C4	-2.528	0.040	0.000
O5	2.356	0.669	0.000
H6	1.447	-0.990	0.887
H7	1.447	-0.990	-0.887
H8	-0.060	0.994	0.879
H9	-0.060	0.994	-0.879
H10	-1.089	-1.305	0.877
H11	-1.089	-1.305	-0.877
H12	-3.345	-0.689	0.000
H13	-2.650	0.676	0.883
H14	-2.650	0.676	-0.883
H15	3.215	0.235	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5185	2.5432	3.9054	1.4176	1.1034	1.1034	2.1356	2.1356	2.7738	2.7738	4.7168	4.2289	4.2289	1.9432
C2	1.5185		1.5277	2.5460	2.3787	2.1553	2.1553	1.0975	1.0975	2.1586	2.1586	3.4996	2.8140	2.8140	3.2170
C3	2.5432	1.5277		1.5267	3.7596	2.7799	2.7799	2.1661	2.1661	1.0987	1.0987	2.1799	2.1771	2.1771	4.4690
C4	3.9054	2.5460	1.5267		4.9244	4.2010	4.2010	2.7886	2.7886	2.1566	2.1566	1.0946	1.0956	1.0956	5.7469
O5	1.4176	2.3787	3.7596	4.9244		2.0887	2.0887	2.5909	2.5909	4.0659	4.0659	5.8603	5.0834	5.0834	0.9629
H6	1.1034	2.1553	2.7799	4.2010	2.0887		1.7735	2.4908	3.0530	2.5553	3.1050	4.8826	4.4230	4.7640	2.3265
H7	1.1034	2.1553	2.7799	4.2010	2.0887	1.7735		3.0530	2.4908	3.1050	2.5553	4.8826	4.7640	4.4230	2.3265
H8	2.1356	1.0975	2.1661	2.7886	2.5909	2.4908	3.0530		1.7576	2.5190	3.0707	3.7944	2.6100	3.1491	3.4748
H9	2.1356	1.0975	2.1661	2.7886	2.5909	3.0530	2.4908	1.7576		3.0707	2.5190	3.7944	3.1491	2.6100	3.4748
H10	2.7738	2.1586	1.0987	2.1566	4.0659	2.5553	3.1050	2.5190	3.0707		1.7545	2.4981	2.5230	3.0765	4.6548
H11	2.7738	2.1586	1.0987	2.1566	4.0659	3.1050	2.5553	3.0707	2.5190	1.7545		2.4981	3.0765	2.5230	4.6548
H12	4.7168	3.4996	2.1799	1.0946	5.8603	4.8826	4.8826	3.7944	3.7944	2.4981	2.4981		1.7683	1.7683	6.6252
H13	4.2289	2.8140	2.1771	1.0956	5.0834	4.4230	4.7640	2.6100	3.1491	2.5230	3.0765	1.7683		1.7667	5.9482
H14	4.2289	2.8140	2.1771	1.0956	5.0834	4.7640	4.4230	3.1491	2.6100	3.0765	2.5230	1.7683	1.7667		5.9482
H15	1.9432	3.2170	4.4690	5.7469	0.9629	2.3265	2.3265	3.4748	3.4748	4.6548	4.6548	6.6252	5.9482	5.9482

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.201	C1	C2	H8	108.368
C1	C2	H9	108.368	C1	O5	H15	107.905
C2	C1	O5	108.168	C2	C1	H6	109.564
C2	C1	H7	109.564	C2	C3	C4	112.934
C2	C3	H10	109.467	C2	C3	H11	109.467
C3	C2	H8	110.123	C3	C2	H9	110.123
C3	C4	H12	111.467	C3	C4	H13	111.180
C3	C4	H14	111.180	C4	C3	H10	109.383
C4	C3	H11	109.383	O5	C1	H6	111.283
O5	C1	H7	111.283	H6	C1	H7	106.966
H8	C2	H9	106.409	H10	C3	H11	105.968
H12	C4	H13	107.680	H12	C4	H14	107.680
H13	C4	H14	107.463

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

using model chemistry: B3PW91/6-31G**

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	0.012
2	C	-0.236
3	C	-0.243
4	C	-0.387
5	O	-0.554
6	H	0.099
7	H	0.099
8	H	0.133
9	H	0.133
10	H	0.121
11	H	0.121
12	H	0.126
13	H	0.129
14	H	0.129
15	H	0.318

	x	y	z	Total
	0.311	-1.470	0.000	1.503
CHELPG
AIM
ESP

	x	y	z
x	8.432	0.075	0.000
y	0.075	6.689	0.000
z	0.000	0.000	6.325

<r²>	186.528
(<r²>)^1/2	13.658

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

using model chemistry: B3PW91/6-31G**

States and conformations

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