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	hartrees
Energy at 0K	-229.733336
Energy at 298.15K	-229.739402
Nuclear repulsion energy	155.012505

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3380	3043	29.15
2	A'	3372	3036	0.95
3	A'	3303	2974	30.95
4	A'	3240	2917	117.95
5	A'	3197	2878	33.06
6	A'	1868	1682	74.70
7	A'	1821	1640	333.31
8	A'	1636	1473	32.58
9	A'	1574	1417	2.43
10	A'	1545	1391	10.64
11	A'	1459	1313	11.53
12	A'	1447	1303	36.12
13	A'	1239	1115	8.80
14	A'	1125	1013	20.24
15	A'	978	880	15.36
16	A'	791	712	54.87
17	A'	423	381	3.86
18	A'	218	197	8.34
19	A"	3266	2941	31.54
20	A"	1632	1469	13.54
21	A"	1220	1099	0.65
22	A"	1149	1034	14.04
23	A"	1113	1002	47.18
24	A"	881	793	2.67
25	A"	273	246	13.71
26	A"	210	189	0.00
27	A"	150	135	12.36

Atom	x (Å)	y (Å)	z (Å)
C1	-1.472	0.562	0.000
C2	0.000	0.686	0.000
C3	0.808	-0.383	0.000
C4	2.310	-0.335	0.000
O5	-2.086	-0.499	0.000
H6	-2.022	1.499	0.000
H7	0.397	1.684	0.000
H8	0.353	-1.358	0.000
H9	2.683	0.680	0.000
H10	2.703	-0.847	0.873
H11	2.703	-0.847	-0.873

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4770	2.4675	3.8870	1.2260	1.0864	2.1795	2.6487	4.1561	4.4920	4.4920
C2	1.4770		1.3391	2.5256	2.3991	2.1795	1.0742	2.0737	2.6826	3.2276	3.2276
C3	2.4675	1.3391		1.5032	2.8964	3.3981	2.1068	1.0762	2.1553	2.1379	2.1379
C4	3.8870	2.5256	1.5032		4.3995	4.7045	2.7817	2.2083	1.0820	1.0854	1.0854
O5	1.2260	2.3991	2.8964	4.3995		1.9986	3.3060	2.5861	4.9126	4.8809	4.8809
H6	1.0864	2.1795	3.3981	4.7045	1.9986		2.4260	3.7150	4.7754	5.3472	5.3472
H7	2.1795	1.0742	2.1068	2.7817	3.3060	2.4260		3.0420	2.4963	3.5334	3.5334
H8	2.6487	2.0737	1.0762	2.2083	2.5861	3.7150	3.0420		3.0956	2.5588	2.5588
H9	4.1561	2.6826	2.1553	1.0820	4.9126	4.7754	2.4963	3.0956		1.7592	1.7592
H10	4.4920	3.2276	2.1379	1.0854	4.8809	5.3472	3.5334	2.5588	1.7592		1.7460
H11	4.4920	3.2276	2.1379	1.0854	4.8809	5.3472	3.5334	2.5588	1.7592	1.7460

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.299	C1	C2	H7	116.473
C2	C1	O5	124.879	C2	C1	H6	115.635
C2	C3	C4	125.297	C2	C3	H8	117.904
C3	C2	H7	121.228	C3	C4	H9	111.934
C3	C4	H10	110.314	C3	C4	H11	110.314
C4	C3	H8	116.799	O5	C1	H6	119.486
H9	C4	H10	108.522	H9	C4	H11	108.522
H10	C4	H11	107.084

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

using model chemistry: HF/SDD

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	0.102
2	C	-0.306
3	C	0.009
4	C	-0.619
5	O	-0.374
6	H	0.158
7	H	0.208
8	H	0.229
9	H	0.190
10	H	0.202
11	H	0.202

	x	y	z	Total
	3.379	1.930	0.000	3.891
CHELPG
AIM
ESP

	x	y	z
x	8.614	-1.048	0.000
y	-1.048	6.821	0.000
z	0.000	0.000	3.581

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/SDD

States and conformations

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