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	hartrees
Energy at 0K	-231.325360
Energy at 298.15K	-231.331226
HF Energy	-231.325360
Nuclear repulsion energy	153.441268

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	3055	6.72
2	A'	3121	3017	24.39
3	A'	3103	3000	0.98
4	A'	3019	2918	11.68
5	A'	2862	2767	106.24
6	A'	1771	1712	300.24
7	A'	1702	1645	55.38
8	A'	1485	1435	19.85
9	A'	1420	1373	2.78
10	A'	1413	1366	4.02
11	A'	1333	1288	3.74
12	A'	1284	1241	0.14
13	A'	1168	1129	60.85
14	A'	1092	1056	20.73
15	A'	943	912	28.15
16	A'	546	528	8.55
17	A'	462	447	2.35
18	A'	209	202	6.50
19	A"	3059	2957	10.96
20	A"	1478	1429	8.29
21	A"	1076	1040	1.41
22	A"	1034	999	2.58
23	A"	1011	977	35.42
24	A"	803	776	0.00
25	A"	299	289	7.56
26	A"	201	195	0.32
27	A"	131	126	1.62

Atom	x (Å)	y (Å)	z (Å)
C1	2.382	-0.485	0.000
C2	0.898	-0.653	0.000
C3	0.000	0.334	0.000
C4	-1.444	0.055	0.000
O5	-2.307	0.899	0.000
H6	-1.700	-1.026	0.000
H7	0.288	1.379	0.000
H8	0.535	-1.678	0.000
H9	2.670	0.565	0.000
H10	2.822	-0.967	0.876
H11	2.822	-0.967	-0.876

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4937	2.5193	3.8646	4.8889	4.1181	2.8038	2.1992	1.0889	1.0926	1.0926
C2	1.4937		1.3343	2.4470	3.5605	2.6248	2.1214	1.0875	2.1500	2.1376	2.1376
C3	2.5193	1.3343		1.4711	2.3747	2.1772	1.0841	2.0816	2.6799	3.2290	3.2290
C4	3.8646	2.4470	1.4711		1.2065	1.1107	2.1807	2.6302	4.1458	4.4740	4.4740
O5	4.8889	3.5605	2.3747	1.2065		2.0180	2.6390	3.8354	4.9877	5.5277	5.5277
H6	4.1181	2.6248	2.1772	1.1107	2.0180		3.1206	2.3277	4.6506	4.6068	4.6068
H7	2.8038	2.1214	1.0841	2.1807	2.6390	3.1206		3.0668	2.5170	3.5630	3.5630
H8	2.1992	1.0875	2.0816	2.6302	3.8354	2.3277	3.0668		3.0967	2.5507	2.5507
H9	1.0889	2.1500	2.6799	4.1458	4.9877	4.6506	2.5170	3.0967		1.7717	1.7717
H10	1.0926	2.1376	3.2290	4.4740	5.5277	4.6068	3.5630	2.5507	1.7717		1.7525
H11	1.0926	2.1376	3.2290	4.4740	5.5277	4.6068	3.5630	2.5507	1.7717	1.7525

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.862	C1	C2	H8	115.969
C2	C1	H9	111.755	C2	C1	H10	110.525
C2	C1	H11	110.525	C2	C3	C4	121.361
C2	C3	H7	122.278	C3	C2	H8	118.169
C3	C4	O5	124.680	C3	C4	H6	114.253
C4	C3	H7	116.361	O5	C4	H6	121.068
H9	C1	H10	108.616	H9	C1	H11	108.616
H10	C1	H11	106.642

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

using model chemistry: B3LYPultrafine/cc-pVTZ

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	-0.264
2	C	-0.089
3	C	-0.113
4	C	0.135
5	O	-0.272
6	H	0.037
7	H	0.125
8	H	0.119
9	H	0.104
10	H	0.108
11	H	0.108

	x	y	z	Total
	3.533	-1.987	0.000	4.053
CHELPG
AIM
ESP

	x	y	z
x	11.170	-1.886	0.001
y	-1.886	7.795	0.000
z	0.001	0.000	4.754

<r²>	160.682
(<r²>)^1/2	12.676

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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