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	hartrees
Energy at 0K	-231.036013
Energy at 298.15K	-231.041746
HF Energy	-231.036013
Nuclear repulsion energy	152.681387

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3092	3054	6.97
2	A'	3062	3025	19.89
3	A'	3040	3003	2.63
4	A'	2958	2922	8.53
5	A'	2767	2733	114.39
6	A'	1706	1685	274.81
7	A'	1649	1629	70.92
8	A'	1430	1412	23.64
9	A'	1365	1348	2.97
10	A'	1355	1338	7.95
11	A'	1284	1268	3.55
12	A'	1232	1217	0.68
13	A'	1135	1122	57.95
14	A'	1078	1065	13.96
15	A'	914	903	32.01
16	A'	529	522	6.88
17	A'	448	443	2.39
18	A'	202	199	5.73
19	A"	3006	2969	6.56
20	A"	1422	1405	9.21
21	A"	1027	1015	1.48
22	A"	994	982	6.40
23	A"	971	959	29.17
24	A"	773	764	0.01
25	A"	296	292	6.80
26	A"	197	195	0.46
27	A"	125	124	1.06

Atom	x (Å)	y (Å)	z (Å)
C1	2.382	-0.502	0.000
C2	0.899	-0.661	0.000
C3	0.000	0.340	0.000
C4	-1.439	0.061	0.000
O5	-2.313	0.916	0.000
H6	-1.702	-1.028	0.000
H7	0.301	1.391	0.000
H8	0.518	-1.689	0.000
H9	2.681	0.554	0.000
H10	2.825	-0.992	0.881
H11	2.825	-0.992	-0.881

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4915	2.5270	3.8629	4.9049	4.1183	2.8135	2.2107	1.0973	1.1011	1.1011
C2	1.4915		1.3461	2.4476	3.5786	2.6273	2.1377	1.0969	2.1562	2.1433	2.1433
C3	2.5270	1.3461		1.4660	2.3835	2.1838	1.0930	2.0949	2.6891	3.2455	3.2455
C4	3.8629	2.4476	1.4660		1.2222	1.1203	2.1902	2.6258	4.1491	4.4799	4.4799
O5	4.9049	3.5786	2.3835	1.2222		2.0372	2.6570	3.8472	5.0067	5.5513	5.5513
H6	4.1183	2.6273	2.1838	1.1203	2.0372		3.1407	2.3165	4.6595	4.6123	4.6123
H7	2.8135	2.1377	1.0930	2.1902	2.6570	3.1407		3.0882	2.5225	3.5815	3.5815
H8	2.2107	1.0969	2.0949	2.6258	3.8472	2.3165	3.0882		3.1163	2.5663	2.5663
H9	1.0973	2.1562	2.6891	4.1491	5.0067	4.6595	2.5225	3.1163		1.7855	1.7855
H10	1.1011	2.1433	3.2455	4.4799	5.5513	4.6123	3.5815	2.5663	1.7855		1.7620
H11	1.1011	2.1433	3.2455	4.4799	5.5513	4.6123	3.5815	2.5663	1.7855	1.7620

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.802	C1	C2	H8	116.485
C2	C1	H9	111.892	C2	C1	H10	110.618
C2	C1	H11	110.618	C2	C3	C4	120.950
C2	C3	H7	122.083	C3	C2	H8	117.713
C3	C4	O5	124.667	C3	C4	H6	114.553
C4	C3	H7	116.966	O5	C4	H6	120.780
H9	C1	H10	108.621	H9	C1	H11	108.621
H10	C1	H11	106.280

All results from a given calculation for CHOCHCHCH₃ (2-Butenal)

using model chemistry: PBEPBE/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	C	-0.194
2	C	-0.057
3	C	-0.074
4	C	0.090
5	O	-0.248
6	H	0.031
7	H	0.085
8	H	0.084
9	H	0.088
10	H	0.098
11	H	0.098

	x	y	z	Total
	3.655	-1.909	0.000	4.123
CHELPG
AIM
ESP

	x	y	z
x	12.041	-1.975	0.000
y	-1.975	8.208	0.000
z	0.000	0.000	5.216

<r²>	161.813
(<r²>)^1/2	12.721

All results from a given calculation for CHOCHCHCH3 (2-Butenal)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for CHOCHCHCH₃ (2-Butenal)