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	hartrees
Energy at 0K	-229.894086
Energy at 298.15K	-229.899996
Nuclear repulsion energy	152.795521

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3223	3077	4.33
2	A'	3169	3025	17.36
3	A'	3148	3005	0.91
4	A'	3062	2923	7.14
5	A'	2911	2779	108.53
6	A'	1747	1667	209.69
7	A'	1730	1651	4.93
8	A'	1548	1477	22.57
9	A'	1466	1400	15.00
10	A'	1451	1386	1.67
11	A'	1367	1305	3.13
12	A'	1319	1259	1.32
13	A'	1175	1122	37.86
14	A'	1097	1047	31.72
15	A'	974	930	30.70
16	A'	542	517	9.52
17	A'	472	451	2.31
18	A'	211	201	5.04
19	A"	3115	2973	8.22
20	A"	1546	1476	14.17
21	A"	1113	1063	1.05
22	A"	1069	1020	4.51
23	A"	1034	987	53.79
24	A"	827	790	0.06
25	A"	304	290	9.06
26	A"	198	189	0.50
27	A"	137	131	0.43

Atom	x (Å)	y (Å)	z (Å)
C1	2.390	-0.449	0.000
C2	0.906	-0.640	0.000
C3	0.000	0.343	0.000
C4	-1.431	0.029	0.000
O5	-2.340	0.860	0.000
H6	-1.633	-1.061	0.000
H7	0.283	1.390	0.000
H8	0.554	-1.672	0.000
H9	2.656	0.611	0.000
H10	2.838	-0.924	0.882
H11	2.838	-0.924	-0.882

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4958	2.5174	3.8511	4.9079	4.0695	2.7962	2.2063	1.0928	1.0973	1.0973
C2	1.4958		1.3366	2.4317	3.5765	2.5744	2.1231	1.0909	2.1511	2.1420	2.1420
C3	2.5174	1.3366		1.4653	2.3969	2.1537	1.0847	2.0896	2.6697	3.2301	3.2301
C4	3.8511	2.4317	1.4653		1.2315	1.1091	2.1886	2.6147	4.1289	4.4622	4.4622
O5	4.9079	3.5765	2.3969	1.2315		2.0475	2.6761	3.8458	5.0027	5.5472	5.5472
H6	4.0695	2.5744	2.1537	1.1091	2.0475		3.1111	2.2709	4.6040	4.5592	4.5592
H7	2.7962	2.1231	1.0847	2.1886	2.6761	3.1111		3.0739	2.4977	3.5576	3.5576
H8	2.2063	1.0909	2.0896	2.6147	3.8458	2.2709	3.0739		3.1039	2.5600	2.5600
H9	1.0928	2.1511	2.6697	4.1289	5.0027	4.6040	2.4977	3.1039		1.7795	1.7795
H10	1.0973	2.1420	3.2301	4.4622	5.5472	4.5592	3.5576	2.5600	1.7795		1.7638
H11	1.0973	2.1420	3.2301	4.4622	5.5472	4.5592	3.5576	2.5600	1.7795	1.7638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.349	C1	C2	H8	116.194
C2	C1	H9	111.453	C2	C1	H10	110.451
C2	C1	H11	110.451	C2	C3	C4	120.348
C2	C3	H7	122.187	C3	C2	H8	118.458
C3	C4	O5	125.219	C3	C4	H6	112.832
C4	C3	H7	117.464	O5	C4	H6	121.949
H9	C1	H10	108.692	H9	C1	H11	108.692
H10	C1	H11	106.971

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

using model chemistry: mPW1PW91/3-21G

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	-0.681
2	C	-0.176
3	C	-0.299
4	C	0.239
5	O	-0.452
6	H	0.174
7	H	0.239
8	H	0.231
9	H	0.237
10	H	0.244
11	H	0.244

	x	y	z	Total
	3.401	-1.792	0.000	3.844
CHELPG
AIM
ESP

<r²>	160.986
(<r²>)^1/2	12.688

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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