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	hartrees
Energy at 0K	-229.870272
Energy at 298.15K	-229.876146
Nuclear repulsion energy	152.517071

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3204	3074	5.05
2	A'	3150	3022	18.55
3	A'	3129	3002	1.02
4	A'	3043	2920	7.62
5	A'	2883	2766	113.90
6	A'	1727	1656	205.75
7	A'	1714	1644	3.87
8	A'	1540	1477	22.45
9	A'	1458	1398	14.54
10	A'	1442	1384	1.93
11	A'	1360	1305	3.12
12	A'	1312	1259	1.11
13	A'	1167	1120	37.53
14	A'	1088	1044	32.00
15	A'	968	928	30.98
16	A'	538	516	9.17
17	A'	469	450	2.23
18	A'	209	201	4.85
19	A"	3094	2968	9.07
20	A"	1538	1476	13.72
21	A"	1105	1060	1.12
22	A"	1061	1018	4.90
23	A"	1026	984	51.64
24	A"	820	787	0.08
25	A"	302	290	8.66
26	A"	197	189	0.50
27	A"	136	131	0.37

Atom	x (Å)	y (Å)	z (Å)
C1	2.394	-0.453	0.000
C2	0.908	-0.642	0.000
C3	0.000	0.342	0.000
C4	-1.434	0.031	0.000
O5	-2.344	0.865	0.000
H6	-1.637	-1.061	0.000
H7	0.284	1.391	0.000
H8	0.554	-1.676	0.000
H9	2.663	0.608	0.000
H10	2.842	-0.929	0.883
H11	2.842	-0.929	-0.883

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4980	2.5222	3.8581	4.9176	4.0762	2.8011	2.2090	1.0943	1.0990	1.0990
C2	1.4980		1.3391	2.4367	3.5842	2.5789	2.1263	1.0925	2.1547	2.1452	2.1452
C3	2.5222	1.3391		1.4673	2.4017	2.1563	1.0863	2.0930	2.6758	3.2360	3.2360
C4	3.8581	2.4367	1.4673		1.2343	1.1115	2.1910	2.6208	4.1369	4.4702	4.4702
O5	4.9176	3.5842	2.4017	1.2343		2.0524	2.6805	3.8547	5.0132	5.5580	5.5580
H6	4.0762	2.5789	2.1563	1.1115	2.0524		3.1151	2.2757	4.6122	4.5665	4.5665
H7	2.8011	2.1263	1.0863	2.1910	2.6805	3.1151		3.0785	2.5035	3.5639	3.5639
H8	2.2090	1.0925	2.0930	2.6208	3.8547	2.2757	3.0785		3.1084	2.5629	2.5629
H9	1.0943	2.1547	2.6758	4.1369	5.0132	4.6122	2.5035	3.1084		1.7822	1.7822
H10	1.0990	2.1452	3.2360	4.4702	5.5580	4.5665	3.5639	2.5629	1.7822		1.7662
H11	1.0990	2.1452	3.2360	4.4702	5.5580	4.5665	3.5639	2.5629	1.7822	1.7662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.407	C1	C2	H8	116.147
C2	C1	H9	111.496	C2	C1	H10	110.448
C2	C1	H11	110.448	C2	C3	C4	120.448
C2	C3	H7	122.141	C3	C2	H8	118.446
C3	C4	O5	125.270	C3	C4	H6	112.748
C4	C3	H7	117.411	O5	C4	H6	121.982
H9	C1	H10	108.689	H9	C1	H11	108.689
H10	C1	H11	106.937

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

using model chemistry: B3PW91/3-21G*

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	-0.672
2	C	-0.171
3	C	-0.290
4	C	0.234
5	O	-0.444
6	H	0.168
7	H	0.234
8	H	0.226
9	H	0.234
10	H	0.241
11	H	0.241

	x	y	z	Total
	3.397	-1.768	0.000	3.830
CHELPG
AIM
ESP

<r²>	161.514
(<r²>)^1/2	12.709

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

using model chemistry: B3PW91/3-21G*

States and conformations

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