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	hartrees
Energy at 0K	-229.840351
Energy at 298.15K	-229.846235
HF Energy	-229.840351
Nuclear repulsion energy	152.583860

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3226	3056	2.28
2	A'	3174	3006	12.83
3	A'	3153	2987	1.12
4	A'	3045	2884	3.99
5	A'	2963	2807	81.44
6	A'	1763	1670	205.07
7	A'	1740	1648	5.69
8	A'	1546	1464	19.90
9	A'	1468	1391	12.34
10	A'	1452	1375	0.81
11	A'	1367	1295	3.11
12	A'	1313	1243	1.18
13	A'	1171	1109	33.65
14	A'	1092	1034	38.72
15	A'	977	925	25.31
16	A'	543	514	10.61
17	A'	474	449	1.94
18	A'	214	203	5.42
19	A"	3093	2929	5.07
20	A"	1553	1471	13.04
21	A"	1122	1062	0.13
22	A"	1078	1021	2.47
23	A"	1048	993	53.78
24	A"	842	797	0.00
25	A"	307	291	9.29
26	A"	196	186	1.49
27	A"	119	112	0.40

Atom	x (Å)	y (Å)	z (Å)
C1	2.400	-0.427	0.000
C2	0.911	-0.635	0.000
C3	0.000	0.341	0.000
C4	-1.439	0.014	0.000
O5	-2.348	0.843	0.000
H6	-1.640	-1.073	0.000
H7	0.273	1.391	0.000
H8	0.569	-1.671	0.000
H9	2.649	0.638	0.000
H10	2.851	-0.894	0.883
H11	2.851	-0.894	-0.883

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5039	2.5196	3.8641	4.9145	4.0917	2.7977	2.2140	1.0928	1.0963	1.0963
C2	1.5039		1.3344	2.4376	3.5777	2.5882	2.1238	1.0911	2.1542	2.1478	2.1478
C3	2.5196	1.3344		1.4754	2.4009	2.1655	1.0854	2.0906	2.6654	3.2301	3.2301
C4	3.8641	2.4376	1.4754		1.2296	1.1060	2.1968	2.6215	4.1349	4.4733	4.4733
O5	4.9145	3.5777	2.4009	1.2296		2.0422	2.6776	3.8504	5.0007	5.5521	5.5521
H6	4.0917	2.5882	2.1655	1.1060	2.0422		3.1198	2.2887	4.6177	4.5810	4.5810
H7	2.7977	2.1238	1.0854	2.1968	2.6776	3.1198		3.0764	2.4922	3.5564	3.5564
H8	2.2140	1.0911	2.0906	2.6215	3.8504	2.2887	3.0764		3.1074	2.5676	2.5676
H9	1.0928	2.1542	2.6654	4.1349	5.0007	4.6177	2.4922	3.1074		1.7795	1.7795
H10	1.0963	2.1478	3.2301	4.4733	5.5521	4.5810	3.5564	2.5676	1.7795		1.7659
H11	1.0963	2.1478	3.2301	4.4733	5.5521	4.5810	3.5564	2.5676	1.7795	1.7659

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.066	C1	C2	H8	116.211
C2	C1	H9	111.122	C2	C1	H10	110.399
C2	C1	H11	110.399	C2	C3	C4	120.258
C2	C3	H7	122.396	C3	C2	H8	118.722
C3	C4	O5	124.886	C3	C4	H6	113.261
C4	C3	H7	117.345	O5	C4	H6	121.853
H9	C1	H10	108.760	H9	C1	H11	108.760
H10	C1	H11	107.299

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

using model chemistry: M06-2X/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	-0.616
2	C	-0.178
3	C	-0.290
4	C	0.255
5	O	-0.448
6	H	0.166
7	H	0.227
8	H	0.215
9	H	0.218
10	H	0.226
11	H	0.226

	x	y	z	Total
	3.277	-1.801	0.000	3.740
CHELPG
AIM
ESP

	x	y	z
x	9.143	-1.803	0.000
y	-1.803	6.348	0.000
z	0.000	0.000	2.969

<r²>	161.640
(<r²>)^1/2	12.714

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

using model chemistry: M06-2X/3-21G*

States and conformations

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