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	hartrees
Energy at 0K	-232.523292
Energy at 298.15K	-232.534312
HF Energy	-232.523292
Nuclear repulsion energy	186.527382

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3748	3713	34.99
2	A'	3047	3019	20.19
3	A'	2962	2934	31.48
4	A'	2953	2925	36.94
5	A'	2939	2912	6.56
6	A'	2883	2856	56.52
7	A'	1445	1431	6.63
8	A'	1431	1417	8.32
9	A'	1416	1402	1.27
10	A'	1409	1396	0.12
11	A'	1391	1378	4.77
12	A'	1342	1330	6.05
13	A'	1333	1320	4.05
14	A'	1250	1239	31.47
15	A'	1199	1188	19.30
16	A'	1106	1096	28.86
17	A'	1084	1074	17.46
18	A'	1057	1047	65.72
19	A'	1020	1011	1.95
20	A'	893	885	13.22
21	A'	435	431	12.49
22	A'	391	387	0.12
23	A'	175	174	2.14
24	A"	3034	3005	27.62
25	A"	3001	2972	30.45
26	A"	2970	2942	1.47
27	A"	2912	2885	34.19
28	A"	1418	1405	10.89
29	A"	1265	1253	0.06
30	A"	1254	1242	1.30
31	A"	1192	1181	0.00
32	A"	1136	1125	1.15
33	A"	914	906	0.04
34	A"	780	773	0.68
35	A"	720	713	4.02
36	A"	272	269	108.02
37	A"	243	241	1.87
38	A"	111	110	2.47
39	A"	109	108	3.65

Atom	x (Å)	y (Å)	z (Å)
C1	1.325	-0.355	0.000
C2	0.000	0.339	0.000
C3	-1.157	-0.624	0.000
C4	-2.490	0.078	0.000
O5	2.341	0.621	0.000
H6	1.399	-1.009	0.893
H7	1.399	-1.009	-0.893
H8	-0.055	0.999	0.883
H9	-0.055	0.999	-0.883
H10	-1.082	-1.286	0.880
H11	-1.082	-1.286	-0.880
H12	-3.331	-0.629	0.000
H13	-2.595	0.723	0.886
H14	-2.595	0.723	-0.886
H15	3.206	0.182	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4958	2.4973	3.8398	1.4082	1.1090	1.1090	2.1254	2.1254	2.7272	2.7272	4.6646	4.1613	4.1613	1.9555
C2	1.4958		1.5055	2.5036	2.3577	2.1375	2.1375	1.1038	1.1038	2.1416	2.1416	3.4690	2.7690	2.7690	3.2095
C3	2.4973	1.5055		1.5060	3.7131	2.7347	2.7347	2.1516	2.1516	1.1041	1.1041	2.1738	2.1598	2.1598	4.4370
C4	3.8398	2.5036	1.5060		4.8611	4.1350	4.1350	2.7491	2.7491	2.1489	2.1489	1.0987	1.1006	1.1006	5.6966
O5	1.4082	2.3577	3.7131	4.8611		2.0834	2.0834	2.5810	2.5810	4.0159	4.0159	5.8081	5.0158	5.0158	0.9700
H6	1.1090	2.1375	2.7347	4.1350	2.0834		1.7851	2.4789	3.0490	2.4962	3.0616	4.8283	4.3530	4.7022	2.3410
H7	1.1090	2.1375	2.7347	4.1350	2.0834	1.7851		3.0490	2.4789	3.0616	2.4962	4.8283	4.7022	4.3530	2.3410
H8	2.1254	1.1038	2.1516	2.7491	2.5810	2.4789	3.0490		1.7655	2.5057	3.0637	3.7635	2.5553	3.1076	3.4754
H9	2.1254	1.1038	2.1516	2.7491	2.5810	3.0490	2.4789	1.7655		3.0637	2.5057	3.7635	3.1076	2.5553	3.4754
H10	2.7272	2.1416	1.1041	2.1489	4.0159	2.4962	3.0616	2.5057	3.0637		1.7603	2.5032	2.5150	3.0731	4.6169
H11	2.7272	2.1416	1.1041	2.1489	4.0159	3.0616	2.4962	3.0637	2.5057	1.7603		2.5032	3.0731	2.5150	4.6169
H12	4.6646	3.4690	2.1738	1.0987	5.8081	4.8283	4.8283	3.7635	3.7635	2.5032	2.5032		1.7756	1.7756	6.5871
H13	4.1613	2.7690	2.1598	1.1006	5.0158	4.3530	4.7022	2.5553	3.1076	2.5150	3.0731	1.7756		1.7714	5.8930
H14	4.1613	2.7690	2.1598	1.1006	5.0158	4.7022	4.3530	3.1076	2.5553	3.0731	2.5150	1.7756	1.7714		5.8930
H15	1.9555	3.2095	4.4370	5.6966	0.9700	2.3410	2.3410	3.4754	3.4754	4.6169	4.6169	6.5871	5.8930	5.8930

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.627	C1	C2	H8	108.753
C1	C2	H9	108.753	C1	O5	H15	109.236
C2	C1	O5	108.518	C2	C1	H6	109.391
C2	C1	H7	109.391	C2	C3	C4	112.479
C2	C3	H10	109.335	C2	C3	H11	109.335
C3	C2	H8	110.140	C3	C2	H9	110.140
C3	C4	H12	112.197	C3	C4	H13	110.953
C3	C4	H14	110.953	C4	C3	H10	109.875
C4	C3	H11	109.875	O5	C1	H6	111.162
O5	C1	H7	111.162	H6	C1	H7	107.192
H8	C2	H9	106.209	H10	C3	H11	105.716
H12	C4	H13	107.673	H12	C4	H14	107.673
H13	C4	H14	107.172

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

using model chemistry: LSDA/aug-cc-pVTZ

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	-0.209
2	C	-0.103
3	C	-0.195
4	C	-0.717
5	O	-0.448
6	H	0.159
7	H	0.159
8	H	0.186
9	H	0.186
10	H	0.164
11	H	0.164
12	H	0.161
13	H	0.196
14	H	0.196
15	H	0.100

	x	y	z	Total
	0.189	-1.462	0.000	1.474
CHELPG
AIM
ESP

	x	y	z
x	10.658	0.051	0.000
y	0.051	8.656	0.000
z	0.000	0.000	7.965

<r²>	183.401
(<r²>)^1/2	13.543

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

using model chemistry: LSDA/aug-cc-pVTZ

States and conformations

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