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	hartrees
Energy at 0K	-231.140389
Energy at 298.15K	-231.146118
HF Energy	-231.140389
Nuclear repulsion energy	151.594852

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3097	3072	11.87
2	A'	3058	3033	33.25
3	A'	3041	3016	0.54
4	A'	2955	2932	15.70
5	A'	2768	2746	132.80
6	A'	1708	1695	230.80
7	A'	1653	1639	44.70
8	A'	1475	1463	17.47
9	A'	1400	1389	2.53
10	A'	1397	1386	1.63
11	A'	1306	1295	3.04
12	A'	1257	1247	0.03
13	A'	1141	1132	52.46
14	A'	1067	1058	19.60
15	A'	927	919	26.39
16	A'	528	524	7.78
17	A'	448	444	1.98
18	A'	204	203	5.25
19	A"	2995	2971	16.26
20	A"	1469	1457	7.28
21	A"	1046	1037	0.26
22	A"	1003	995	8.12
23	A"	974	966	17.44
24	A"	773	766	0.17
25	A"	292	290	5.67
26	A"	200	198	0.51
27	A"	129	128	1.01

Atom	x (Å)	y (Å)	z (Å)
C1	2.408	-0.509	0.000
C2	0.908	-0.667	0.000
C3	0.000	0.337	0.000
C4	-1.461	0.067	0.000
O5	-2.333	0.926	0.000
H6	-1.719	-1.028	0.000
H7	0.296	1.392	0.000
H8	0.537	-1.702	0.000
H9	2.710	0.550	0.000
H10	2.853	-0.999	0.885
H11	2.853	-0.999	-0.885

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5088	2.5528	3.9121	4.9537	4.1599	2.8420	2.2193	1.1007	1.1047	1.1047
C2	1.5088		1.3535	2.4799	3.6110	2.6515	2.1477	1.0995	2.1741	2.1627	2.1627
C3	2.5528	1.3535		1.4857	2.4060	2.1951	1.0956	2.1084	2.7182	3.2723	3.2723
C4	3.9121	2.4799	1.4857		1.2240	1.1252	2.2004	2.6684	4.1987	4.5311	4.5311
O5	4.9537	3.6110	2.4060	1.2240		2.0486	2.6695	3.8912	5.0567	5.6020	5.6020
H6	4.1599	2.6515	2.1951	1.1252	2.0486		3.1490	2.3542	4.7014	4.6569	4.6569
H7	2.8420	2.1477	1.0956	2.2004	2.6695	3.1490		3.1031	2.5568	3.6108	3.6108
H8	2.2193	1.0995	2.1084	2.6684	3.8912	2.3542	3.1031		3.1290	2.5772	2.5772
H9	1.1007	2.1741	2.7182	4.1987	5.0567	4.7014	2.5568	3.1290		1.7891	1.7891
H10	1.1047	2.1627	3.2723	4.5311	5.6020	4.6569	3.6108	2.5772	1.7891		1.7697
H11	1.1047	2.1627	3.2723	4.5311	5.6020	4.6569	3.6108	2.5772	1.7891	1.7697

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.131	C1	C2	H8	115.716
C2	C1	H9	111.891	C2	C1	H10	110.732
C2	C1	H11	110.732	C2	C3	C4	121.657
C2	C3	H7	122.206	C3	C2	H8	118.153
C3	C4	O5	124.945	C3	C4	H6	113.721
C4	C3	H7	116.137	O5	C4	H6	121.334
H9	C1	H10	108.425	H9	C1	H11	108.425
H10	C1	H11	106.442

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

using model chemistry: BLYP/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	-0.458
2	C	-0.052
3	C	-0.099
4	C	0.213
5	O	-0.390
6	H	0.073
7	H	0.119
8	H	0.122
9	H	0.154
10	H	0.159
11	H	0.159

	x	y	z	Total
	3.391	-1.834	0.000	3.856
CHELPG
AIM
ESP

	x	y	z
x	10.704	-1.963	0.000
y	-1.963	7.242	0.000
z	0.000	0.000	3.624

<r²>	163.641
(<r²>)^1/2	12.792

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

using model chemistry: BLYP/6-31G*

States and conformations

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