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	hartrees
Energy at 0K	-231.214576
Energy at 298.15K	-231.220426
HF Energy	-231.214576
Nuclear repulsion energy	153.481608

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3180	3042	5.92
2	A'	3149	3012	27.89
3	A'	3132	2996	0.53
4	A'	3047	2914	13.89
5	A'	2886	2760	111.66
6	A'	1834	1754	324.65
7	A'	1742	1666	45.48
8	A'	1492	1427	20.39
9	A'	1429	1367	1.31
10	A'	1419	1357	6.34
11	A'	1332	1274	4.27
12	A'	1278	1222	0.87
13	A'	1169	1118	57.40
14	A'	1103	1055	21.31
15	A'	951	909	26.54
16	A'	550	526	9.76
17	A'	467	446	2.49
18	A'	212	203	6.79
19	A"	3110	2974	12.85
20	A"	1482	1418	11.21
21	A"	1079	1032	0.85
22	A"	1034	989	1.82
23	A"	1007	963	44.57
24	A"	793	759	0.02
25	A"	292	279	8.71
26	A"	196	188	0.28
27	A"	127	122	1.78

Atom	x (Å)	y (Å)	z (Å)
C1	2.375	-0.480	0.000
C2	0.894	-0.652	0.000
C3	0.000	0.337	0.000
C4	-1.438	0.049	0.000
O5	-2.300	0.894	0.000
H6	-1.702	-1.030	0.000
H7	0.294	1.383	0.000
H8	0.523	-1.677	0.000
H9	2.659	0.574	0.000
H10	2.816	-0.961	0.879
H11	2.816	-0.961	-0.879

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4913	2.5120	3.8496	4.8729	4.1139	2.7930	2.2052	1.0914	1.0944	1.0944
C2	1.4913		1.3330	2.4346	3.5480	2.6230	2.1208	1.0901	2.1490	2.1361	2.1361
C3	2.5120	1.3330		1.4663	2.3662	2.1827	1.0861	2.0807	2.6699	3.2231	3.2231
C4	3.8496	2.4346	1.4663		1.2072	1.1105	2.1861	2.6119	4.1306	4.4595	4.4595
O5	4.8729	3.5480	2.3662	1.2072		2.0146	2.6397	3.8179	4.9695	5.5123	5.5123
H6	4.1139	2.6230	2.1827	1.1105	2.0146		3.1311	2.3168	4.6465	4.6030	4.6030
H7	2.7930	2.1208	1.0861	2.1861	2.6397	3.1311		3.0679	2.4997	3.5531	3.5531
H8	2.2052	1.0901	2.0807	2.6119	3.8179	2.3168	3.0679		3.1029	2.5579	2.5579
H9	1.0914	2.1490	2.6699	4.1306	4.9695	4.6465	2.4997	3.1029		1.7753	1.7753
H10	1.0944	2.1361	3.2231	4.4595	5.5123	4.6030	3.5531	2.5579	1.7753		1.7574
H11	1.0944	2.1361	3.2231	4.4595	5.5123	4.6030	3.5531	2.5579	1.7753	1.7574

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.512	C1	C2	H8	116.495
C2	C1	H9	111.691	C2	C1	H10	110.463
C2	C1	H11	110.463	C2	C3	C4	120.774
C2	C3	H7	122.162	C3	C2	H8	117.993
C3	C4	O5	124.227	C3	C4	H6	115.091
C4	C3	H7	117.064	O5	C4	H6	120.682
H9	C1	H10	108.629	H9	C1	H11	108.629
H10	C1	H11	106.816

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

using model chemistry: wB97X-D/6-311G**

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	-0.304
2	C	-0.138
3	C	-0.184
4	C	0.196
5	O	-0.304
6	H	0.069
7	H	0.130
8	H	0.126
9	H	0.131
10	H	0.139
11	H	0.139

	x	y	z	Total
	3.391	-1.959	0.000	3.916
CHELPG
AIM
ESP

	x	y	z
x	10.314	-1.890	0.000
y	-1.890	7.393	0.000
z	0.000	0.000	4.148

<r²>	160.240
(<r²>)^1/2	12.659

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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