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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS trans	¹A^'
1	2	no	CS cis	¹A^'

	hartrees
Energy at 0K	-191.379100
Energy at 298.15K
HF Energy	-190.775207
Nuclear repulsion energy	102.774109

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3323	3131	7.36
2	A'	3269	3081	1.30
3	A'	3225	3039	5.04
4	A'	3028	2854	72.82
5	A'	1837	1731	179.17
6	A'	1727	1627	6.76
7	A'	1504	1417	6.66
8	A'	1433	1350	2.54
9	A'	1331	1254	1.83
10	A'	1210	1140	32.56
11	A'	948	893	17.49
12	A'	579	546	4.78
13	A'	326	308	11.75
14	A"	1032	972	6.52
15	A"	1020	962	26.89
16	A"	976	920	35.99
17	A"	598	563	12.47
18	A"	151	142	6.14

Atom	x (Å)	y (Å)
C1	-0.145	-0.751
C2	0.000	0.722
C3	1.214	1.291
O4	-1.219	-1.326
H5	0.799	-1.322
H6	-0.914	1.302
H7	1.343	2.364
H8	2.115	0.690

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4794	2.4525	1.2181	1.1037	2.1918	3.4521	2.6800
C2	1.4794		1.3404	2.3829	2.1944	1.0828	2.1217	2.1151
C3	2.4525	1.3404		3.5728	2.6459	2.1278	1.0808	1.0835
O4	1.2181	2.3829	3.5728		2.0179	2.6453	4.4922	3.8957
H5	1.1037	2.1944	2.6459	2.0179		3.1337	3.7262	2.4039
H6	2.1918	1.0828	2.1278	2.6453	3.1337		2.4948	3.0903
H7	3.4521	2.1217	1.0808	4.4922	3.7262	2.4948		1.8437
H8	2.6800	2.1151	1.0835	3.8957	2.4039	3.0903	1.8437

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: CCD/6-31+G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.772	C1	C2	H6	116.762
C2	C1	O4	123.816	C2	C1	H5	115.550
C2	C3	H7	122.024	C2	C3	H8	121.151
C3	C2	H6	122.466	O4	C1	H5	120.635
H7	C3	H8	116.825

	hartrees
Energy at 0K	-191.375967
Energy at 298.15K
HF Energy	-190.772013
Nuclear repulsion energy	104.327607

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3335	3143	3.34
2	A'	3255	3067	10.51
3	A'	3234	3047	5.12
4	A'	3048	2873	109.05
5	A'	1832	1727	108.21
6	A'	1734	1634	28.75
7	A'	1485	1400	28.97
8	A'	1469	1385	2.69
9	A'	1344	1267	1.20
10	A'	1099	1035	3.85
11	A'	959	904	55.48
12	A'	692	652	15.00
13	A'	293	276	7.05
14	A"	1028	968	0.86
15	A"	1018	960	49.60
16	A"	980	923	11.85
17	A"	554	522	12.23
18	A"	111	105	7.32

Atom	x (Å)	y (Å)
C1	-0.894	-0.292
C2	0.000	0.899
C3	1.334	0.778
O4	-0.496	-1.443
H5	-1.975	-0.082
H6	-0.480	1.871
H7	1.981	1.644
H8	1.796	-0.200

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4890	2.4715	1.2184	1.1015	2.2018	3.4655	2.6920
C2	1.4890		1.3399	2.3941	2.2059	1.0837	2.1160	2.1063
C3	2.4715	1.3399		2.8774	3.4197	2.1181	1.0809	1.0818
O4	1.2184	2.3941	2.8774		2.0103	3.3140	3.9574	2.6072
H5	1.1015	2.2059	3.4197	2.0103		2.4602	4.3163	3.7737
H6	2.2018	1.0837	2.1181	3.3140	2.4602		2.4708	3.0777
H7	3.4655	2.1160	1.0809	3.9574	4.3163	2.4708		1.8536
H8	2.6920	2.1063	1.0818	2.6072	3.7737	3.0777	1.8536

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.689	C1	C2	H6	116.825
C2	C1	O4	124.017	C2	C1	H5	115.953
C2	C3	H7	121.515	C2	C3	H8	120.499
C3	C2	H6	121.486	O4	C1	H5	120.030
H7	C3	H8	117.986

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: CCD/6-31+G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)