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	hartrees
Energy at 0K	-231.170142
Energy at 298.15K	-231.176040
Nuclear repulsion energy	152.151196

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3197	3075	9.16
2	A'	3148	3028	32.02
3	A'	3129	3010	0.32
4	A'	3033	2918	15.16
5	A'	2943	2831	105.16
6	A'	1726	1661	178.31
7	A'	1695	1631	93.11
8	A'	1528	1470	17.78
9	A'	1463	1407	8.87
10	A'	1441	1386	6.66
11	A'	1361	1310	3.49
12	A'	1321	1271	0.48
13	A'	1196	1151	54.20
14	A'	1118	1076	15.18
15	A'	973	936	26.37
16	A'	546	525	11.21
17	A'	472	454	2.25
18	A'	213	205	6.79
19	A"	3085	2968	16.35
20	A"	1523	1465	12.23
21	A"	1107	1065	0.00
22	A"	1041	1001	14.75
23	A"	1020	981	28.01
24	A"	823	792	0.04
25	A"	299	288	8.81
26	A"	201	193	0.75
27	A"	138	133	1.40

Atom	x (Å)	y (Å)	z (Å)
C1	2.385	-0.522	0.000
C2	0.895	-0.678	0.000
C3	0.000	0.329	0.000
C4	-1.439	0.069	0.000
O5	-2.311	0.955	0.000
H6	-1.727	-1.001	0.000
H7	0.311	1.371	0.000
H8	0.520	-1.704	0.000
H9	2.684	0.530	0.000
H10	2.829	-1.008	0.880
H11	2.829	-1.008	-0.880

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4973	2.5318	3.8690	4.9227	4.1393	2.8076	2.2075	1.0940	1.0986	1.0986
C2	1.4973		1.3475	2.4511	3.5987	2.6422	2.1307	1.0923	2.1586	2.1496	2.1496
C3	2.5318	1.3475		1.4622	2.3947	2.1794	1.0874	2.0982	2.6917	3.2499	3.2499
C4	3.8690	2.4511	1.4622		1.2432	1.1078	2.1810	2.6423	4.1489	4.4886	4.4886
O5	4.9227	3.5987	2.3947	1.2432		2.0407	2.6552	3.8840	5.0137	5.5719	5.5719
H6	4.1393	2.6422	2.1794	1.1078	2.0407		3.1267	2.3546	4.6692	4.6401	4.6401
H7	2.8076	2.1307	1.0874	2.1810	2.6552	3.1267		3.0818	2.5177	3.5734	3.5734
H8	2.2075	1.0923	2.0982	2.6423	3.8840	2.3546	3.0818		3.1104	2.5671	2.5671
H9	1.0940	2.1586	2.6917	4.1489	5.0137	4.6692	2.5177	3.1104		1.7772	1.7772
H10	1.0986	2.1496	3.2499	4.4886	5.5719	4.6401	3.5734	2.5671	1.7772		1.7596
H11	1.0986	2.1496	3.2499	4.4886	5.5719	4.6401	3.5734	2.5671	1.7772	1.7596

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.662	C1	C2	H8	116.083
C2	C1	H9	111.879	C2	C1	H10	110.867
C2	C1	H11	110.867	C2	C3	C4	121.414
C2	C3	H7	121.737	C3	C2	H8	118.255
C3	C4	O5	124.343	C3	C4	H6	115.301
C4	C3	H7	116.849	O5	C4	H6	120.356
H9	C1	H10	108.299	H9	C1	H11	108.299
H10	C1	H11	106.425

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

using model chemistry: B3LYP/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	-0.468
2	C	-0.077
3	C	-0.108
4	C	0.183
5	O	-0.411
6	H	0.106
7	H	0.148
8	H	0.140
9	H	0.159
10	H	0.164
11	H	0.164

	x	y	z	Total
	3.700	-2.210	0.000	4.310
CHELPG
AIM
ESP

	x	y	z
x	10.148	-2.173	0.000
y	-2.173	7.060	0.000
z	0.000	0.000	3.349

<r²>	162.666
(<r²>)^1/2	12.754

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

using model chemistry: B3LYP/6-31G

States and conformations

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