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	hartrees
Energy at 0K	-231.139510
Energy at 298.15K	-231.145293
Nuclear repulsion energy	155.430461

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3189	3051	17.33
2	A'	3179	3041	3.07
3	A'	3152	3015	12.13
4	A'	3049	2917	11.35
5	A'	2943	2815	153.53
6	A'	1806	1727	133.05
7	A'	1707	1633	235.89
8	A'	1481	1416	33.85
9	A'	1431	1369	5.93
10	A'	1405	1344	1.37
11	A'	1318	1261	3.64
12	A'	1312	1255	24.63
13	A'	1148	1098	4.65
14	A'	1036	991	13.65
15	A'	899	860	33.49
16	A'	741	709	41.90
17	A'	392	375	3.15
18	A'	199	190	5.13
19	A"	3110	2975	7.73
20	A"	1474	1410	10.34
21	A"	1072	1025	3.25
22	A"	1032	987	1.13
23	A"	1002	958	37.32
24	A"	771	737	0.21
25	A"	241	230	4.15
26	A"	203	194	1.06
27	A"	144	138	7.41

Atom	x (Å)	y (Å)	z (Å)
C1	-1.466	0.559	0.000
C2	0.000	0.695	0.000
C3	0.805	-0.377	0.000
C4	2.291	-0.343	0.000
O5	-2.065	-0.500	0.000
H6	-2.032	1.513	0.000
H7	0.406	1.704	0.000
H8	0.324	-1.355	0.000
H9	2.679	0.677	0.000
H10	2.686	-0.868	0.876
H11	2.686	-0.868	-0.876

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4727	2.4566	3.8640	1.2163	1.1087	2.1945	2.6212	4.1471	4.4773	4.4773
C2	1.4727		1.3406	2.5150	2.3859	2.1902	1.0875	2.0754	2.6791	3.2288	3.2288
C3	2.4566	1.3406		1.4864	2.8726	3.4085	2.1191	1.0892	2.1503	2.1325	2.1325
C4	3.8640	2.5150	1.4864		4.3588	4.7041	2.7828	2.2113	1.0914	1.0952	1.0952
O5	1.2163	2.3859	2.8726	4.3588		2.0126	3.3108	2.5382	4.8880	4.8453	4.8453
H6	1.1087	2.1902	3.4085	4.7041	2.0126		2.4450	3.7115	4.7844	5.3566	5.3566
H7	2.1945	1.0875	2.1191	2.7828	3.3108	2.4450		3.0600	2.4946	3.5472	3.5472
H8	2.6212	2.0754	1.0892	2.2113	2.5382	3.7115	3.0600		3.1099	2.5654	2.5654
H9	4.1471	2.6791	2.1503	1.0914	4.8880	4.7844	2.4946	3.1099		1.7761	1.7761
H10	4.4773	3.2288	2.1325	1.0952	4.8453	5.3566	3.5472	2.5654	1.7761		1.7524
H11	4.4773	3.2288	2.1325	1.0952	4.8453	5.3566	3.5472	2.5654	1.7761	1.7524

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.592	C1	C2	H7	117.201
C2	C1	O5	124.793	C2	C1	H6	115.363
C2	C3	C4	125.572	C2	C3	H8	116.951
C3	C2	H7	121.207	C3	C4	H9	112.156
C3	C4	H10	110.469	C3	C4	H11	110.469
C4	C3	H8	117.477	O5	C1	H6	119.844
H9	C4	H10	108.640	H9	C4	H11	108.640
H10	C4	H11	106.267

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

using model chemistry: B1B95/6-31+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	0.046
2	C	0.068
3	C	0.084
4	C	-0.777
5	O	-0.398
6	H	0.116
7	H	0.144
8	H	0.185
9	H	0.169
10	H	0.182
11	H	0.182

	x	y	z	Total
	3.081	1.409	0.000	3.387
CHELPG
AIM
ESP

	x	y	z
x	10.575	-1.087	0.000
y	-1.087	7.896	0.000
z	0.000	0.000	4.917

<r²>	146.627
(<r²>)^1/2	12.109

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

using model chemistry: B1B95/6-31+G**

States and conformations

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