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	hartrees
Energy at 0K	-230.940357
Energy at 298.15K	-230.946080
Nuclear repulsion energy	152.033414

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3115	3071	8.25
2	A'	3081	3037	21.78
3	A'	3057	3013	5.66
4	A'	2972	2929	11.22
5	A'	2776	2736	129.13
6	A'	1738	1714	236.91
7	A'	1670	1646	51.20
8	A'	1463	1442	20.39
9	A'	1392	1372	2.50
10	A'	1384	1364	4.53
11	A'	1298	1280	3.20
12	A'	1245	1227	0.76
13	A'	1146	1130	52.92
14	A'	1088	1072	14.60
15	A'	926	913	29.22
16	A'	529	521	7.72
17	A'	448	442	2.31
18	A'	202	199	5.14
19	A"	3024	2981	9.99
20	A"	1456	1435	9.56
21	A"	1036	1021	0.28
22	A"	1000	986	8.81
23	A"	971	957	22.23
24	A"	768	757	0.17
25	A"	295	291	6.37
26	A"	200	197	0.57
27	A"	127	126	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	2.390	-0.512	0.000
C2	0.903	-0.663	0.000
C3	0.000	0.344	0.000
C4	-1.444	0.066	0.000
O5	-2.322	0.924	0.000
H6	-1.702	-1.031	0.000
H7	0.305	1.397	0.000
H8	0.517	-1.695	0.000
H9	2.698	0.546	0.000
H10	2.834	-1.007	0.884
H11	2.834	-1.007	-0.884

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4947	2.5380	3.8768	4.9252	4.1241	2.8268	2.2154	1.1018	1.1064	1.1064
C2	1.4947		1.3523	2.4573	3.5938	2.6301	2.1458	1.1015	2.1647	2.1519	2.1519
C3	2.5380	1.3523		1.4704	2.3932	2.1878	1.0971	2.1032	2.7054	3.2615	3.2615
C4	3.8768	2.4573	1.4704		1.2272	1.1274	2.1980	2.6356	4.1695	4.4983	4.4983
O5	4.9252	3.5938	2.3932	1.2272		2.0511	2.6691	3.8621	5.0338	5.5760	5.5760
H6	4.1241	2.6301	2.1878	1.1274	2.0511		3.1505	2.3156	4.6738	4.6213	4.6213
H7	2.8268	2.1458	1.0971	2.1980	2.6691	3.1505		3.0999	2.5399	3.5998	3.5998
H8	2.2154	1.1015	2.1032	2.6356	3.8621	2.3156	3.0999		3.1273	2.5741	2.5741
H9	1.1018	2.1647	2.7054	4.1695	5.0338	4.6738	2.5399	3.1273		1.7919	1.7919
H10	1.1064	2.1519	3.2615	4.4983	5.5760	4.6213	3.5998	2.5741	1.7919		1.7681
H11	1.1064	2.1519	3.2615	4.4983	5.5760	4.6213	3.5998	2.5741	1.7919	1.7681

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.044	C1	C2	H8	116.329
C2	C1	H9	112.072	C2	C1	H10	110.756
C2	C1	H11	110.756	C2	C3	C4	120.991
C2	C3	H7	121.995	C3	C2	H8	117.627
C3	C4	O5	124.791	C3	C4	H6	114.092
C4	C3	H7	117.014	O5	C4	H6	121.117
H9	C1	H10	108.481	H9	C1	H11	108.481
H10	C1	H11	106.074

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

using model chemistry: PBEPBE/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	-0.543
2	C	-0.087
3	C	-0.139
4	C	0.189
5	O	-0.385
6	H	0.098
7	H	0.154
8	H	0.154
9	H	0.183
10	H	0.188
11	H	0.188

	x	y	z	Total
	3.443	-1.805	0.000	3.888
CHELPG
AIM
ESP

	x	y	z
x	10.731	-1.940	0.000
y	-1.940	7.211	0.000
z	0.000	0.000	3.639

<r²>	162.459
(<r²>)^1/2	12.746

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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