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	hartrees
Energy at 0K	-305.764769
Energy at 298.15K	-305.771368
HF Energy	-304.737690
Nuclear repulsion energy	217.854750

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3743	3660
2	A'	3190	3119
3	A'	3171	3101
4	A'	3111	3042
5	A'	3015	2948
6	A'	1768	1728
7	A'	1680	1643
8	A'	1468	1436
9	A'	1393	1362
10	A'	1374	1344
11	A'	1311	1282
12	A'	1279	1251
13	A'	1206	1179
14	A'	1113	1088
15	A'	959	938
16	A'	864	845
17	A'	615	601
18	A'	492	481
19	A'	377	369
20	A'	191	187
21	A"	3083	3014
22	A"	1459	1427
23	A"	1050	1026
24	A"	977	955
25	A"	831	812
26	A"	677	662
27	A"	581	568
28	A"	201	197
29	A"	193	189
30	A"	96	94

Atom	x (Å)	y (Å)	z (Å)
C1	-1.111	-0.372	0.000
C2	0.000	0.617	0.000
C3	1.314	0.275	0.000
C4	2.445	1.276	0.000
O5	-0.687	-1.679	0.000
O6	-2.298	-0.073	0.000
H7	-0.326	1.664	0.000
H8	1.581	-0.790	0.000
H9	2.066	2.312	0.000
H10	3.087	1.132	0.890
H11	3.087	1.132	-0.890
H12	-1.502	-2.210	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4877	2.5103	3.9196	1.3735	1.2243	2.1827	2.7245	4.1590	4.5471	4.5471	1.8788
C2	1.4877		1.3579	2.5324	2.3962	2.3998	1.0967	2.1168	2.6721	3.2533	3.2533	3.2011
C3	2.5103	1.3579		1.5099	2.7969	3.6293	2.1490	1.0986	2.1709	2.1604	2.1604	3.7559
C4	3.9196	2.5324	1.5099		4.3055	4.9317	2.7982	2.2393	1.1040	1.1064	1.1064	5.2657
O5	1.3735	2.3962	2.7969	4.3055		2.2745	3.3622	2.4358	4.8479	4.7887	4.7887	0.9728
O6	1.2243	2.3998	3.6293	4.9317	2.2745		2.6288	3.9452	4.9734	5.5895	5.5895	2.2802
H7	2.1827	1.0967	2.1490	2.7982	3.3622	2.6288		3.1082	2.4775	3.5664	3.5664	4.0487
H8	2.7245	2.1168	1.0986	2.2393	2.4358	3.9452	3.1082		3.1401	2.5989	2.5989	3.3941
H9	4.1590	2.6721	2.1709	1.1040	4.8479	4.9734	2.4775	3.1401		1.7964	1.7964	5.7598
H10	4.5471	3.2533	2.1604	1.1064	4.7887	5.5895	3.5664	2.5989	1.7964		1.7803	5.7458
H11	4.5471	3.2533	2.1604	1.1064	4.7887	5.5895	3.5664	2.5989	1.7964	1.7803		5.7458
H12	1.8788	3.2011	3.7559	5.2657	0.9728	2.2802	4.0487	3.3941	5.7598	5.7458	5.7458

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.746	C1	C2	H7	114.402
C1	O5	H12	105.118	C2	C1	O5	113.690
C2	C1	O6	124.190	C2	C3	C4	123.944
C2	C3	H8	118.635	C3	C2	H7	121.852
C3	C4	H9	111.363	C3	C4	H10	110.386
C3	C4	H11	110.386	C4	C3	H8	117.422
O5	C1	O6	122.120	H9	C4	H10	108.727
H9	C4	H11	108.727	H10	C4	H11	107.134

All results from a given calculation for C₄H₆O₂ (Crotonic Acid)

using model chemistry: QCISD(T)/aug-cc-pVDZ

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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All results from a given calculation for C4H6O2 (Crotonic Acid)

using model chemistry: QCISD(T)/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₆O₂ (Crotonic Acid)