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	hartrees
Energy at 0K	-231.212777
Energy at 298.15K	-231.218603
HF Energy	-231.212777
Nuclear repulsion energy	155.699148

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3181	3043	17.34
2	A'	3175	3037	2.57
3	A'	3139	3003	14.21
4	A'	3047	2915	13.41
5	A'	2919	2792	168.26
6	A'	1830	1750	128.47
7	A'	1722	1647	199.72
8	A'	1489	1425	29.38
9	A'	1442	1379	7.54
10	A'	1415	1353	1.13
11	A'	1332	1274	6.63
12	A'	1321	1264	24.72
13	A'	1146	1096	4.96
14	A'	1034	989	15.79
15	A'	900	861	32.42
16	A'	750	718	45.98
17	A'	400	383	3.18
18	A'	204	195	5.16
19	A"	3109	2973	12.51
20	A"	1479	1414	10.53
21	A"	1086	1039	1.20
22	A"	1047	1002	2.07
23	A"	1009	965	39.73
24	A"	777	743	0.33
25	A"	245	234	6.71
26	A"	203	194	0.32
27	A"	138	132	5.92

Atom	x (Å)	y (Å)	z (Å)
C1	-1.461	0.577	0.000
C2	0.000	0.688	0.000
C3	0.794	-0.391	0.000
C4	2.290	-0.351	0.000
O5	-2.056	-0.489	0.000
H6	-2.056	1.498	0.000
H7	0.428	1.687	0.000
H8	0.306	-1.361	0.000
H9	2.662	0.674	0.000
H10	2.688	-0.864	0.880
H11	2.688	-0.864	-0.880

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4653	2.4537	3.8639	1.2207	1.0962	2.1906	2.6225	4.1242	4.4801	4.4801
C2	1.4653		1.3394	2.5146	2.3692	2.2096	1.0863	2.0716	2.6621	3.2269	3.2269
C3	2.4537	1.3394		1.4964	2.8516	3.4186	2.1096	1.0857	2.1502	2.1421	2.1421
C4	3.8639	2.5146	1.4964		4.3480	4.7227	2.7608	2.2256	1.0905	1.0938	1.0938
O5	1.2207	2.3692	2.8516	4.3480		1.9865	3.3019	2.5180	4.8593	4.8402	4.8402
H6	1.0962	2.2096	3.4186	4.7227	1.9865		2.4907	3.7080	4.7894	5.3725	5.3725
H7	2.1906	1.0863	2.1096	2.7608	3.3019	2.4907		3.0499	2.4535	3.5207	3.5207
H8	2.6225	2.0716	1.0857	2.2256	2.5180	3.7080	3.0499		3.1127	2.5878	2.5878
H9	4.1242	2.6621	2.1502	1.0905	4.8593	4.7894	2.4535	3.1127		1.7721	1.7721
H10	4.4801	3.2269	2.1421	1.0938	4.8402	5.3725	3.5207	2.5878	1.7721		1.7596
H11	4.4801	3.2269	2.1421	1.0938	4.8402	5.3725	3.5207	2.5878	1.7721	1.7596

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.991	C1	C2	H7	117.528
C2	C1	O5	123.528	C2	C1	H6	118.517
C2	C3	C4	124.837	C2	C3	H8	116.965
C3	C2	H7	120.480	C3	C4	H9	111.471
C3	C4	H10	110.623	C3	C4	H11	110.623
C4	C3	H8	118.198	O5	C1	H6	117.955
H9	C4	H10	108.442	H9	C4	H11	108.442
H10	C4	H11	107.098

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

using model chemistry: wB97X-D/6-311G**

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	0.199
2	C	-0.245
3	C	-0.086
4	C	-0.308
5	O	-0.303
6	H	0.078
7	H	0.118
8	H	0.144
9	H	0.125
10	H	0.139
11	H	0.139

	x	y	z	Total
	2.767	1.369	0.000	3.087
CHELPG
AIM
ESP

	x	y	z
x	9.729	-1.179	0.000
y	-1.179	7.510	0.000
z	0.000	0.000	4.140

<r²>	146.003
(<r²>)^1/2	12.083

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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