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	hartrees
Energy at 0K	-231.141339
Energy at 298.15K	-231.147162
Nuclear repulsion energy	155.217458

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3185	3047	20.80
2	A'	3180	3042	0.98
3	A'	3146	3009	12.40
4	A'	3045	2913	12.20
5	A'	2928	2801	177.91
6	A'	1816	1737	102.26
7	A'	1711	1637	196.62
8	A'	1506	1441	29.46
9	A'	1450	1387	5.97
10	A'	1429	1368	0.97
11	A'	1332	1275	1.93
12	A'	1323	1266	27.08
13	A'	1154	1104	5.49
14	A'	1040	995	13.45
15	A'	905	866	33.19
16	A'	746	714	39.30
17	A'	395	378	3.29
18	A'	202	193	5.05
19	A"	3102	2967	11.32
20	A"	1499	1434	9.08
21	A"	1084	1037	0.91
22	A"	1038	993	1.56
23	A"	1014	970	31.40
24	A"	772	739	0.00
25	A"	250	239	4.51
26	A"	208	199	0.60
27	A"	157	150	6.24

Atom	x (Å)	y (Å)	z (Å)
C1	-1.468	0.560	0.000
C2	0.000	0.699	0.000
C3	0.804	-0.376	0.000
C4	2.293	-0.349	0.000
O5	-2.066	-0.500	0.000
H6	-2.031	1.519	0.000
H7	0.407	1.710	0.000
H8	0.319	-1.353	0.000
H9	2.689	0.671	0.000
H10	2.689	-0.877	0.878
H11	2.689	-0.877	-0.878

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4750	2.4569	3.8696	1.2167	1.1124	2.1998	2.6177	4.1585	4.4852	4.4852
C2	1.4750		1.3420	2.5213	2.3890	2.1906	1.0895	2.0767	2.6888	3.2380	3.2380
C3	2.4569	1.3420		1.4896	2.8724	3.4097	2.1230	1.0908	2.1561	2.1393	2.1393
C4	3.8696	2.5213	1.4896		4.3617	4.7107	2.7925	2.2145	1.0942	1.0983	1.0983
O5	1.2167	2.3890	2.8724	4.3617		2.0195	3.3166	2.5329	4.8969	4.8500	4.8500
H6	1.1124	2.1906	3.4097	4.7107	2.0195		2.4456	3.7110	4.7956	5.3657	5.3657
H7	2.1998	1.0895	2.1230	2.7925	3.3166	2.4456		3.0641	2.5074	3.5595	3.5595
H8	2.6177	2.0767	1.0908	2.2145	2.5329	3.7110	3.0641		3.1162	2.5718	2.5718
H9	4.1585	2.6888	2.1561	1.0942	4.8969	4.7956	2.5074	3.1162		1.7795	1.7795
H10	4.4852	3.2380	2.1393	1.0983	4.8500	5.3657	3.5595	2.5718	1.7795		1.7566
H11	4.4852	3.2380	2.1393	1.0983	4.8500	5.3657	3.5595	2.5718	1.7795	1.7566

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.354	C1	C2	H7	117.349
C2	C1	O5	124.852	C2	C1	H6	114.976
C2	C3	C4	125.770	C2	C3	H8	116.843
C3	C2	H7	121.297	C3	C4	H9	112.214
C3	C4	H10	110.602	C3	C4	H11	110.602
C4	C3	H8	117.387	O5	C1	H6	120.172
H9	C4	H10	108.505	H9	C4	H11	108.505
H10	C4	H11	106.197

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

using model chemistry: B3PW91/6-31G*

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	0.208
2	C	-0.217
3	C	-0.074
4	C	-0.568
5	O	-0.412
6	H	0.123
7	H	0.161
8	H	0.199
9	H	0.187
10	H	0.196
11	H	0.196

	x	y	z	Total
	2.865	1.271	0.000	3.135
CHELPG
AIM
ESP

	x	y	z
x	9.638	-1.153	0.000
y	-1.153	7.116	0.000
z	0.000	0.000	3.585

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3PW91/6-31G*

States and conformations

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