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	hartrees
Energy at 0K	-230.516502
Energy at 298.15K	-230.522315
HF Energy	-229.801713
Nuclear repulsion energy	152.717426

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3215	3043	4.55
2	A'	3173	3003	27.11
3	A'	3158	2989	1.54
4	A'	3072	2908	14.79
5	A'	2973	2814	86.20
6	A'	1856	1756	187.06
7	A'	1770	1675	6.18
8	A'	1541	1459	11.61
9	A'	1473	1394	1.50
10	A'	1461	1383	3.98
11	A'	1364	1291	4.17
12	A'	1317	1246	0.21
13	A'	1202	1137	43.36
14	A'	1126	1066	16.57
15	A'	973	921	16.59
16	A'	552	522	9.68
17	A'	468	443	2.31
18	A'	211	200	7.06
19	A"	3137	2969	14.95
20	A"	1531	1449	8.07
21	A"	1104	1045	0.76
22	A"	1033	977	2.25
23	A"	1010	956	35.84
24	A"	785	743	0.03
25	A"	282	266	8.09
26	A"	194	184	0.47
27	A"	124	118	2.67

Atom	x (Å)	y (Å)	z (Å)
C1	2.387	-0.484	0.000
C2	0.899	-0.661	0.000
C3	0.000	0.334	0.000
C4	-1.447	0.048	0.000
O5	-2.310	0.907	0.000
H6	-1.723	-1.028	0.000
H7	0.296	1.382	0.000
H8	0.533	-1.691	0.000
H9	2.663	0.576	0.000
H10	2.835	-0.959	0.882
H11	2.835	-0.959	-0.882

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4991	2.5234	3.8706	4.8984	4.1463	2.8030	2.2128	1.0951	1.0979	1.0979
C2	1.4991		1.3403	2.4500	3.5707	2.6474	2.1301	1.0935	2.1548	2.1491	2.1491
C3	2.5234	1.3403		1.4745	2.3796	2.1960	1.0896	2.0939	2.6744	3.2388	3.2388
C4	3.8706	2.4500	1.4745		1.2175	1.1106	2.1947	2.6350	4.1437	4.4864	4.4864
O5	4.8984	3.5707	2.3796	1.2175		2.0212	2.6486	3.8509	4.9840	5.5436	5.5436
H6	4.1463	2.6474	2.1960	1.1106	2.0212		3.1440	2.3517	4.6704	4.6437	4.6437
H7	2.8030	2.1301	1.0896	2.1947	2.6486	3.1440		3.0827	2.5011	3.5652	3.5652
H8	2.2128	1.0935	2.0939	2.6350	3.8509	2.3517	3.0827		3.1110	2.5722	2.5722
H9	1.0951	2.1548	2.6744	4.1437	4.9840	4.6704	2.5011	3.1110		1.7789	1.7789
H10	1.0979	2.1491	3.2388	4.4864	5.5436	4.6437	3.5652	2.5722	1.7789		1.7648
H11	1.0979	2.1491	3.2388	4.4864	5.5436	4.6437	3.5652	2.5722	1.7789	1.7648

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.330	C1	C2	H8	116.317
C2	C1	H9	111.379	C2	C1	H10	110.747
C2	C1	H11	110.747	C2	C3	C4	120.933
C2	C3	H7	122.139	C3	C2	H8	118.353
C3	C4	O5	123.973	C3	C4	H6	115.597
C4	C3	H7	116.929	O5	C4	H6	120.430
H9	C1	H10	108.423	H9	C1	H11	108.423
H10	C1	H11	106.977

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

using model chemistry: CCD/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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All results from a given calculation for CHOCHCHCH3 (2-Butenal)

using model chemistry: CCD/6-31G*

States and conformations

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