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	hartrees
Energy at 0K	-271.899175
Energy at 298.15K
HF Energy	-271.899175
Nuclear repulsion energy	238.972594

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3108	3108	31.93
2	A₁	3046	3046	1.66
3	A₁	3021	3021	25.64
4	A₁	1782	1782	129.89
5	A₁	1501	1501	7.30
6	A₁	1464	1464	19.08
7	A₁	1420	1420	8.64
8	A₁	1358	1358	7.69
9	A₁	1115	1115	2.76
10	A₁	1021	1021	1.30
11	A₁	780	780	2.20
12	A₁	406	406	0.59
13	A₁	194	194	0.82
14	A₂	3115	3115	0.00
15	A₂	3031	3031	0.00
16	A₂	1493	1493	0.00
17	A₂	1267	1267	0.00
18	A₂	1006	1006	0.00
19	A₂	713	713	0.00
20	A₂	201	201	0.00
21	A₂	33	33	0.00
22	B₁	3115	3115	45.36
23	B₁	3043	3043	17.19
24	B₁	1493	1493	14.11
25	B₁	1311	1311	0.52
26	B₁	1143	1143	0.05
27	B₁	825	825	9.24
28	B₁	469	469	0.00
29	B₁	180	180	0.32
30	B₁	67	67	0.30
31	B₂	3108	3108	11.96
32	B₂	3046	3046	47.23
33	B₂	3010	3010	15.02
34	B₂	1501	1501	10.38
35	B₂	1451	1451	2.39
36	B₂	1420	1420	2.67
37	B₂	1385	1385	28.72
38	B₂	1139	1139	61.36
39	B₂	1012	1012	12.29
40	B₂	962	962	24.30
41	B₂	622	622	3.38
42	B₂	307	307	12.21

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.286
C2	0.000	0.000	0.077
C3	0.000	1.291	-0.727
C4	0.000	-1.291	-0.727
C5	0.000	2.554	0.124
C6	0.000	-2.554	0.124
H7	0.868	1.267	-1.394
H8	-0.868	1.267	-1.394
H9	-0.868	-1.267	-1.394
H10	0.868	-1.267	-1.394
H11	0.000	3.443	-0.508
H12	-0.877	2.591	0.769
H13	0.877	2.591	0.769
H14	0.000	-3.443	-0.508
H15	0.877	-2.591	0.769
H16	-0.877	-2.591	0.769

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2096	2.3915	2.3915	2.8062	2.8062	3.0887	3.0887	3.0887	3.0887	3.8821	2.7840	2.7840	3.8821	2.7840	2.7840
C2	1.2096		1.5209	1.5209	2.5546	2.5546	2.1261	2.1261	2.1261	2.1261	3.4918	2.8219	2.8219	3.4918	2.8219	2.8219
C3	2.3915	1.5209		2.5830	1.5225	3.9386	1.0952	1.0952	2.7827	2.7827	2.1622	2.1669	2.1669	4.7391	4.2522	4.2522
C4	2.3915	1.5209	2.5830		3.9386	1.5225	2.7827	2.7827	1.0952	1.0952	4.7391	4.2522	4.2522	2.1622	2.1669	2.1669
C5	2.8062	2.5546	1.5225	3.9386		5.1084	2.1714	2.1714	4.2020	4.2020	1.0902	1.0893	1.0893	6.0300	5.2593	5.2593
C6	2.8062	2.5546	3.9386	1.5225	5.1084		4.2020	4.2020	2.1714	2.1714	6.0300	5.2593	5.2593	1.0902	1.0893	1.0893
H7	3.0887	2.1261	1.0952	2.7827	2.1714	4.2020		1.7366	3.0715	2.5335	2.5045	3.0786	2.5362	4.8699	4.4229	4.7547
H8	3.0887	2.1261	1.0952	2.7827	2.1714	4.2020	1.7366		2.5335	3.0715	2.5045	2.5362	3.0786	4.8699	4.7547	4.4229
H9	3.0887	2.1261	2.7827	1.0952	4.2020	2.1714	3.0715	2.5335		1.7366	4.8699	4.4229	4.7547	2.5045	3.0786	2.5362
H10	3.0887	2.1261	2.7827	1.0952	4.2020	2.1714	2.5335	3.0715	1.7366		4.8699	4.7547	4.4229	2.5045	2.5362	3.0786
H11	3.8821	3.4918	2.1622	4.7391	1.0902	6.0300	2.5045	2.5045	4.8699	4.8699		1.7678	1.7678	6.8851	6.2295	6.2295
H12	2.7840	2.8219	2.1669	4.2522	1.0893	5.2593	3.0786	2.5362	4.4229	4.7547	1.7678		1.7538	6.2295	5.4711	5.1824
H13	2.7840	2.8219	2.1669	4.2522	1.0893	5.2593	2.5362	3.0786	4.7547	4.4229	1.7678	1.7538		6.2295	5.1824	5.4711
H14	3.8821	3.4918	4.7391	2.1622	6.0300	1.0902	4.8699	4.8699	2.5045	2.5045	6.8851	6.2295	6.2295		1.7678	1.7678
H15	2.7840	2.8219	4.2522	2.1669	5.2593	1.0893	4.4229	4.7547	3.0786	2.5362	6.2295	5.4711	5.1824	1.7678		1.7538
H16	2.7840	2.8219	4.2522	2.1669	5.2593	1.0893	4.7547	4.4229	2.5362	3.0786	6.2295	5.1824	5.4711	1.7678	1.7538

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.879	O1	C2	C4	121.879
C2	C3	C5	114.154	C2	C3	H7	107.608
C2	C3	H8	107.608	C2	C4	C6	114.154
C2	C4	H9	107.608	C2	C4	H10	107.608
C3	C2	C4	116.242	C3	C5	H11	110.602
C3	C5	H12	111.043	C3	C5	H13	111.043
C4	C6	H14	110.602	C4	C6	H15	111.043
C4	C6	H16	111.043	C5	C3	H7	111.040
C5	C3	H8	111.040	C6	C4	H9	111.040
C6	C4	H10	111.040	H7	C3	H8	104.894
H9	C4	H10	104.894	H11	C5	H12	108.401
H11	C5	H13	108.401	H12	C5	H13	107.228
H14	C6	H15	108.401	H14	C6	H16	108.401
H15	C6	H16	107.228

All results from a given calculation for C₅H₁₀O (3-Pentanone)

using model chemistry: B3LYPultrafine/Def2TZVPP

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	O	-0.300
2	C	0.188
3	C	-0.108
4	C	-0.108
5	C	-0.238
6	C	-0.238
7	H	0.074
8	H	0.074
9	H	0.074
10	H	0.074
11	H	0.082
12	H	0.086
13	H	0.086
14	H	0.082
15	H	0.086
16	H	0.086

<r²>	216.080
(<r²>)^1/2	14.700

All results from a given calculation for C5H10O (3-Pentanone)

using model chemistry: B3LYPultrafine/Def2TZVPP

States and conformations

All results from a given calculation for C₅H₁₀O (3-Pentanone)