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	hartrees
Energy at 0K	-230.958398
Energy at 298.15K	-230.964089
Nuclear repulsion energy	153.998512

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3094	3058	23.93
2	A'	3087	3052	1.77
3	A'	3064	3029	9.82
4	A'	2963	2929	10.34
5	A'	2826	2794	172.35
6	A'	1717	1697	95.88
7	A'	1631	1612	252.49
8	A'	1436	1419	38.73
9	A'	1384	1368	2.94
10	A'	1358	1342	3.77
11	A'	1278	1263	3.90
12	A'	1273	1258	22.12
13	A'	1117	1104	3.56
14	A'	1008	997	10.20
15	A'	872	862	37.81
16	A'	722	714	35.57
17	A'	383	379	2.70
18	A'	193	191	4.95
19	A"	3019	2984	6.48
20	A"	1428	1411	11.01
21	A"	1031	1019	2.40
22	A"	991	979	0.17
23	A"	967	956	36.57
24	A"	743	735	0.07
25	A"	238	235	3.34
26	A"	198	196	1.66
27	A"	148	146	6.25

Atom	x (Å)	y (Å)	z (Å)
C1	-1.473	0.568	0.000
C2	0.000	0.695	0.000
C3	0.817	-0.386	0.000
C4	2.309	-0.349	0.000
O5	-2.095	-0.495	0.000
H6	-2.031	1.541	0.000
H7	0.411	1.713	0.000
H8	0.334	-1.374	0.000
H9	2.703	0.679	0.000
H10	2.711	-0.881	0.882
H11	2.711	-0.881	-0.882

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4788	2.4812	3.8926	1.2319	1.1216	2.2045	2.6526	4.1783	4.5155	4.5155
C2	1.4788		1.3548	2.5345	2.4090	2.2007	1.0979	2.0950	2.7035	3.2577	3.2577
C3	2.4812	1.3548		1.4930	2.9135	3.4391	2.1380	1.0994	2.1664	2.1474	2.1474
C4	3.8926	2.5345	1.4930		4.4064	4.7347	2.8033	2.2255	1.1013	1.1058	1.1058
O5	1.2319	2.4090	2.9135	4.4064		2.0379	3.3396	2.5820	4.9396	4.9010	4.9010
H6	1.1216	2.2007	3.4391	4.7347	2.0379		2.4480	3.7536	4.8126	5.3979	5.3979
H7	2.2045	1.0979	2.1380	2.8033	3.3396	2.4480		3.0875	2.5151	3.5778	3.5778
H8	2.6526	2.0950	1.0994	2.2255	2.5820	3.7536	3.0875		3.1351	2.5831	2.5831
H9	4.1783	2.7035	2.1664	1.1013	4.9396	4.8126	2.5151	3.1351		1.7926	1.7926
H10	4.5155	3.2577	2.1474	1.1058	4.9010	5.3979	3.5778	2.5831	1.7926		1.7645
H11	4.5155	3.2577	2.1474	1.1058	4.9010	5.3979	3.5778	2.5831	1.7926	1.7645

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.182	C1	C2	H7	116.867
C2	C1	O5	125.178	C2	C1	H6	114.926
C2	C3	C4	125.676	C2	C3	H8	116.838
C3	C2	H7	120.951	C3	C4	H9	112.367
C3	C4	H10	110.561	C3	C4	H11	110.561
C4	C3	H8	117.486	O5	C1	H6	119.896
H9	C4	H10	108.629	H9	C4	H11	108.629
H10	C4	H11	105.857

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

using model chemistry: PBEPBE/6-31+G**

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	-0.054
2	C	0.158
3	C	0.097
4	C	-0.852
5	O	-0.364
6	H	0.119
7	H	0.143
8	H	0.186
9	H	0.180
10	H	0.194
11	H	0.194

	x	y	z	Total
	3.231	1.274	0.000	3.473
CHELPG
AIM
ESP

	x	y	z
x	11.510	-1.168	0.000
y	-1.168	8.354	0.000
z	0.000	0.000	5.139

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31+G**

States and conformations

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