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	hartrees
Energy at 0K	-230.882073
Energy at 298.15K	-230.887895
Nuclear repulsion energy	153.549930

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3114	3071	22.09
2	A'	3097	3054	8.26
3	A'	3073	3031	9.25
4	A'	2967	2926	11.48
5	A'	2879	2839	175.61
6	A'	1684	1661	40.10
7	A'	1609	1587	203.19
8	A'	1481	1460	36.45
9	A'	1410	1391	9.01
10	A'	1403	1383	5.75
11	A'	1317	1298	4.11
12	A'	1308	1290	24.11
13	A'	1142	1126	4.81
14	A'	1040	1026	7.67
15	A'	898	886	33.90
16	A'	732	722	31.37
17	A'	393	388	2.96
18	A'	198	196	5.75
19	A"	3025	2984	11.93
20	A"	1474	1454	12.54
21	A"	1069	1054	0.01
22	A"	1013	999	3.98
23	A"	993	979	35.03
24	A"	775	764	0.00
25	A"	265	261	5.75
26	A"	203	201	0.80
27	A"	158	156	5.68

Atom	x (Å)	y (Å)	z (Å)
C1	-1.467	0.580	0.000
C2	0.000	0.705	0.000
C3	0.812	-0.384	0.000
C4	2.307	-0.356	0.000
O5	-2.094	-0.508	0.000
H6	-2.026	1.546	0.000
H7	0.416	1.720	0.000
H8	0.323	-1.369	0.000
H9	2.706	0.671	0.000
H10	2.711	-0.887	0.884
H11	2.711	-0.887	-0.884

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4722	2.4744	3.8888	1.2567	1.1156	2.2010	2.6460	4.1740	4.5152	4.5152
C2	1.4722		1.3581	2.5398	2.4206	2.1937	1.0968	2.0986	2.7063	3.2655	3.2655
C3	2.4744	1.3581		1.4957	2.9091	3.4318	2.1404	1.0998	2.1680	2.1539	2.1539
C4	3.8888	2.5398	1.4957		4.4044	4.7326	2.8084	2.2280	1.1021	1.1070	1.1070
O5	1.2567	2.4206	2.9091	4.4044		2.0553	3.3568	2.5656	4.9433	4.9002	4.9002
H6	1.1156	2.1937	3.4318	4.7326	2.0553		2.4485	3.7431	4.8124	5.3979	5.3979
H7	2.2010	1.0968	2.1404	2.8084	3.3568	2.4485		3.0899	2.5187	3.5837	3.5837
H8	2.6460	2.0986	1.0998	2.2280	2.5656	3.7431	3.0899		3.1371	2.5912	2.5912
H9	4.1740	2.7063	2.1680	1.1021	4.9433	4.8124	2.5187	3.1371		1.7916	1.7916
H10	4.5152	3.2655	2.1539	1.1070	4.9002	5.3979	3.5837	2.5912	1.7916		1.7673
H11	4.5152	3.2655	2.1539	1.1070	4.9002	5.3979	3.5837	2.5912	1.7916	1.7673

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.861	C1	C2	H7	117.153
C2	C1	O5	124.810	C2	C1	H6	115.229
C2	C3	C4	125.672	C2	C3	H8	116.868
C3	C2	H7	120.985	C3	C4	H9	112.254
C3	C4	H10	110.818	C3	C4	H11	110.818
C4	C3	H8	117.460	O5	C1	H6	119.960
H9	C4	H10	108.390	H9	C4	H11	108.390
H10	C4	H11	105.927

All results from a given calculation for C₄H₆O (cis-2-butenal)

using model chemistry: PBEPBE/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	0.140
2	C	-0.142
3	C	-0.060
4	C	-0.523
5	O	-0.380
6	H	0.112
7	H	0.139
8	H	0.177
9	H	0.170
10	H	0.183
11	H	0.183

	x	y	z	Total
	3.187	1.301	0.000	3.442
CHELPG
AIM
ESP

	x	y	z
x	10.153	-1.133	0.000
y	-1.133	7.271	0.000
z	0.000	0.000	3.417

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H6O (cis-2-butenal)

using model chemistry: PBEPBE/6-31G

States and conformations

All results from a given calculation for C₄H₆O (cis-2-butenal)