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	hartrees
Energy at 0K	-232.429853
Energy at 298.15K	-232.440907
HF Energy	-232.429853
Nuclear repulsion energy	186.105219

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3755	3693	17.16
2	A'	3077	3027	21.34
3	A'	2984	2935	29.46
4	A'	2976	2927	31.45
5	A'	2959	2911	11.48
6	A'	2874	2827	64.06
7	A'	1475	1451	5.08
8	A'	1454	1430	7.48
9	A'	1439	1416	1.19
10	A'	1431	1408	0.07
11	A'	1418	1395	7.30
12	A'	1364	1342	5.39
13	A'	1345	1323	4.20
14	A'	1258	1238	43.58
15	A'	1206	1187	24.24
16	A'	1131	1113	46.41
17	A'	1094	1077	8.96
18	A'	1067	1050	34.74
19	A'	1028	1011	9.90
20	A'	898	883	15.42
21	A'	436	429	12.35
22	A'	392	386	0.19
23	A'	176	173	2.33
24	A"	3064	3014	29.25
25	A"	3028	2979	33.72
26	A"	2996	2947	3.80
27	A"	2901	2854	61.27
28	A"	1441	1418	10.05
29	A"	1271	1251	0.29
30	A"	1261	1241	1.71
31	A"	1200	1180	0.00
32	A"	1150	1131	2.01
33	A"	920	905	0.00
34	A"	790	777	1.40
35	A"	731	719	4.50
36	A"	282	278	125.37
37	A"	254	250	1.58
38	A"	116	114	3.61
39	A"	112	110	2.42

Atom	x (Å)	y (Å)	z (Å)
C1	1.341	-0.342	0.000
C2	0.000	0.336	0.000
C3	-1.155	-0.637	0.000
C4	-2.498	0.055	0.000
O5	2.334	0.649	0.000
H6	1.409	-1.007	0.892
H7	1.409	-1.007	-0.892
H8	-0.057	1.000	0.884
H9	-0.057	1.000	-0.884
H10	-1.074	-1.302	0.882
H11	-1.074	-1.302	-0.882
H12	-3.335	-0.661	0.000
H13	-2.610	0.701	0.888
H14	-2.610	0.701	-0.888
H15	3.201	0.209	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5025	2.5130	3.8587	1.4030	1.1152	1.1152	2.1299	2.1299	2.7444	2.7444	4.6866	4.1813	4.1813	1.9401
C2	1.5025		1.5105	2.5133	2.3545	2.1420	2.1420	1.1070	1.1070	2.1487	2.1487	3.4810	2.7808	2.7808	3.2036
C3	2.5130	1.5105		1.5105	3.7182	2.7403	2.7403	2.1601	2.1601	1.1078	1.1078	2.1802	2.1670	2.1670	4.4374
C4	3.8587	2.5133	1.5105		4.8675	4.1459	4.1459	2.7621	2.7621	2.1555	2.1555	1.1019	1.1038	1.1038	5.7006
O5	1.4030	2.3545	3.7182	4.8675		2.0964	2.0964	2.5732	2.5732	4.0248	4.0248	5.8181	5.0228	5.0228	0.9730
H6	1.1152	2.1420	2.7403	4.1459	2.0964		1.7848	2.4858	3.0555	2.5010	3.0667	4.8400	4.3673	4.7162	2.3420
H7	1.1152	2.1420	2.7403	4.1459	2.0964	1.7848		3.0555	2.4858	3.0667	2.5010	4.8400	4.7162	4.3673	2.3420
H8	2.1299	1.1070	2.1601	2.7621	2.5732	2.4858	3.0555		1.7688	2.5164	3.0746	3.7794	2.5699	3.1218	3.4677
H9	2.1299	1.1070	2.1601	2.7621	2.5732	3.0555	2.4858	1.7688		3.0746	2.5164	3.7794	3.1218	2.5699	3.4677
H10	2.7444	2.1487	1.1078	2.1555	4.0248	2.5010	3.0667	2.5164	3.0746		1.7646	2.5101	2.5242	3.0830	4.6194
H11	2.7444	2.1487	1.1078	2.1555	4.0248	3.0667	2.5010	3.0746	2.5164	1.7646		2.5101	3.0830	2.5242	4.6194
H12	4.6866	3.4810	2.1802	1.1019	5.8181	4.8400	4.8400	3.7794	3.7794	2.5101	2.5101		1.7804	1.7804	6.5937
H13	4.1813	2.7808	2.1670	1.1038	5.0228	4.3673	4.7162	2.5699	3.1218	2.5242	3.0830	1.7804		1.7757	5.8989
H14	4.1813	2.7808	2.1670	1.1038	5.0228	4.7162	4.3673	3.1218	2.5699	3.0830	2.5242	1.7804	1.7757		5.8989
H15	1.9401	3.2036	4.4374	5.7006	0.9730	2.3420	2.3420	3.4677	3.4677	4.6194	4.6194	6.5937	5.8989	5.8989

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.038	C1	C2	H8	108.463
C1	C2	H9	108.463	C1	O5	H15	108.123
C2	C1	O5	108.213	C2	C1	H6	108.922
C2	C1	H7	108.922	C2	C3	C4	112.601
C2	C3	H10	109.336	C2	C3	H11	109.336
C3	C2	H8	110.277	C3	C2	H9	110.277
C3	C4	H12	112.193	C3	C4	H13	111.019
C3	C4	H14	111.019	C4	C3	H10	109.871
C4	C3	H11	109.871	O5	C1	H6	112.205
O5	C1	H7	112.205	H6	C1	H7	106.293
H8	C2	H9	106.056	H10	C3	H11	105.583
H12	C4	H13	107.642	H12	C4	H14	107.642
H13	C4	H14	107.097

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

using model chemistry: SVWN/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	-0.047
2	C	-0.243
3	C	-0.248
4	C	-0.424
5	O	-0.514
6	H	0.103
7	H	0.103
8	H	0.137
9	H	0.137
10	H	0.127
11	H	0.127
12	H	0.136
13	H	0.139
14	H	0.139
15	H	0.325

	x	y	z	Total
	0.416	-1.357	0.000	1.420
CHELPG
AIM
ESP

	x	y	z
x	8.707	0.057	0.000
y	0.057	6.912	0.000
z	0.000	0.000	6.516

<r²>	183.392
(<r²>)^1/2	13.542

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

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

States and conformations

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