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	hartrees
Energy at 0K	-231.080079
Energy at 298.15K	-231.085971
Nuclear repulsion energy	152.378942

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3209	3073	7.94
2	A'	3163	3029	28.77
3	A'	3143	3010	1.30
4	A'	3043	2914	13.49
5	A'	2954	2829	105.77
6	A'	1738	1664	201.12
7	A'	1708	1635	80.26
8	A'	1525	1461	19.90
9	A'	1460	1398	13.38
10	A'	1439	1378	5.66
11	A'	1359	1302	3.63
12	A'	1318	1262	0.73
13	A'	1201	1150	55.50
14	A'	1130	1082	12.84
15	A'	975	934	28.39
16	A'	547	524	11.24
17	A'	472	452	2.55
18	A'	211	202	6.89
19	A"	3106	2974	13.33
20	A"	1520	1456	14.35
21	A"	1104	1058	0.02
22	A"	1042	998	17.50
23	A"	1022	978	33.17
24	A"	823	788	0.04
25	A"	300	287	9.73
26	A"	198	190	0.80
27	A"	137	131	1.26

Atom	x (Å)	y (Å)	z (Å)
C1	2.380	-0.519	0.000
C2	0.895	-0.676	0.000
C3	0.000	0.331	0.000
C4	-1.435	0.067	0.000
O5	-2.309	0.949	0.000
H6	-1.721	-1.003	0.000
H7	0.311	1.373	0.000
H8	0.519	-1.701	0.000
H9	2.680	0.532	0.000
H10	2.824	-1.005	0.879
H11	2.824	-1.005	-0.879

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4927	2.5270	3.8600	4.9134	4.1288	2.8040	2.2045	1.0937	1.0983	1.0983
C2	1.4927		1.3468	2.4461	3.5927	2.6363	2.1303	1.0927	2.1548	2.1449	2.1449
C3	2.5270	1.3468		1.4594	2.3905	2.1771	1.0875	2.0973	2.6873	3.2449	3.2449
C4	3.8600	2.4461	1.4594		1.2414	1.1077	2.1802	2.6358	4.1414	4.4790	4.4790
O5	4.9134	3.5927	2.3905	1.2414		2.0391	2.6537	3.8760	5.0062	5.5620	5.5620
H6	4.1288	2.6363	2.1771	1.1077	2.0391		3.1260	2.3459	4.6606	4.6285	4.6285
H7	2.8040	2.1303	1.0875	2.1802	2.6537	3.1260		3.0815	2.5139	3.5697	3.5697
H8	2.2045	1.0927	2.0973	2.6358	3.8760	2.3459	3.0815		3.1078	2.5632	2.5632
H9	1.0937	2.1548	2.6873	4.1414	5.0062	4.6606	2.5139	3.1078		1.7768	1.7768
H10	1.0983	2.1449	3.2449	4.4790	5.5620	4.6285	3.5697	2.5632	1.7768		1.7590
H11	1.0983	2.1449	3.2449	4.4790	5.5620	4.6285	3.5697	2.5632	1.7768	1.7590

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.657	C1	C2	H8	116.145
C2	C1	H9	111.926	C2	C1	H10	110.835
C2	C1	H11	110.835	C2	C3	C4	121.258
C2	C3	H7	121.750	C3	C2	H8	118.198
C3	C4	O5	124.325	C3	C4	H6	115.322
C4	C3	H7	116.993	O5	C4	H6	120.353
H9	C1	H10	108.312	H9	C1	H11	108.312
H10	C1	H11	106.415

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

using model chemistry: B3PW91/6-31G

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	-0.110
3	C	-0.149
4	C	0.172
5	O	-0.421
6	H	0.131
7	H	0.183
8	H	0.171
9	H	0.185
10	H	0.190
11	H	0.190

	x	y	z	Total
	3.754	-2.231	0.000	4.367
CHELPG
AIM
ESP

<r²>	162.021
(<r²>)^1/2	12.729

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

using model chemistry: B3PW91/6-31G

States and conformations

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