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	hartrees
Energy at 0K	-56.695768
Energy at 298.15K	-56.702725
HF Energy	-56.695768
Nuclear repulsion energy	118.441451

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4053	3653	112.83
2	A'	3418	3081	8.82
3	A'	3399	3064	8.38
4	A'	3315	2988	40.24
5	A'	3211	2895	40.84
6	A'	1888	1702	503.74
7	A'	1807	1629	181.49
8	A'	1624	1464	16.37
9	A'	1569	1414	6.11
10	A'	1487	1341	125.61
11	A'	1455	1312	13.70
12	A'	1429	1288	2.91
13	A'	1281	1155	175.70
14	A'	1212	1093	78.84
15	A'	1049	945	16.17
16	A'	945	852	24.98
17	A'	655	591	66.28
18	A'	532	480	12.05
19	A'	406	366	6.93
20	A'	205	185	1.13
21	A"	3280	2956	48.32
22	A"	1619	1460	14.60
23	A"	1223	1103	5.39
24	A"	1130	1018	58.39
25	A"	977	881	15.38
26	A"	752	678	70.34
27	A"	599	540	181.67
28	A"	217	196	0.31
29	A"	206	185	0.43
30	A"	122	110	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	-1.104	-0.362	0.000
C2	0.000	0.627	0.000
C3	1.306	0.275	0.000
C4	2.449	1.269	0.000
O5	-0.695	-1.671	0.000
O6	-2.300	-0.077	0.000
H7	-0.323	1.654	0.000
H8	1.561	-0.773	0.000
H9	2.090	2.295	0.000
H10	3.079	1.121	0.878
H11	3.079	1.121	-0.878
H12	-1.427	-2.291	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4828	2.4934	3.9095	1.3717	1.2294	2.1618	2.6969	4.1548	4.5242	4.5242	1.9559
C2	1.4828		1.3530	2.5312	2.4012	2.4057	1.0759	2.0974	2.6735	3.2393	3.2393	3.2487
C3	2.4934	1.3530		1.5143	2.7912	3.6237	2.1345	1.0789	2.1667	2.1514	2.1514	3.7488
C4	3.9095	2.5312	1.5143		4.3040	4.9359	2.7983	2.2271	1.0869	1.0910	1.0910	5.2624
O5	1.3717	2.4012	2.7912	4.3040		2.2627	3.3455	2.4276	4.8459	4.7755	4.7755	0.9593
O6	1.2294	2.4057	3.6237	4.9359	2.2627		2.6274	3.9235	4.9897	5.5803	5.5803	2.3806
H7	2.1618	1.0759	2.1345	2.7983	3.3455	2.6274		3.0726	2.4966	3.5536	3.5536	4.0963
H8	2.6969	2.0974	1.0789	2.2271	2.4276	3.9235	3.0726		3.1137	2.5814	2.5814	3.3509
H9	4.1548	2.6735	2.1667	1.0869	4.8459	4.9897	2.4966	3.1137		1.7686	1.7686	5.7791
H10	4.5242	3.2393	2.1514	1.0910	4.7755	5.5803	3.5536	2.5814	1.7686		1.7562	5.7194
H11	4.5242	3.2393	2.1514	1.0910	4.7755	5.5803	3.5536	2.5814	1.7686	1.7562		5.7194
H12	1.9559	3.2487	3.7488	5.2624	0.9593	2.3806	4.0963	3.3509	5.7791	5.7194	5.7194

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.040	C1	C2	H7	114.377
C1	O5	H12	112.894	C2	C1	O5	114.478
C2	C1	O6	124.727	C2	C3	C4	123.861
C2	C3	H8	118.754	C3	C2	H7	122.584
C3	C4	H9	111.756	C3	C4	H10	110.276
C3	C4	H11	110.276	C4	C3	H8	117.384
O5	C1	O6	120.795	H9	C4	H10	108.599
H9	C4	H11	108.599	H10	C4	H11	107.201

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

using model chemistry: HF/CEP-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	-0.058
2	C	-0.078
3	C	-0.169
4	C	-0.380
5	O	-0.481
6	O	-0.241
7	H	0.298
8	H	0.279
9	H	0.146
10	H	0.124
11	H	0.124
12	H	0.435

	x	y	z	Total
	3.573	-0.453	0.000	3.602
CHELPG
AIM
ESP

	x	y	z
x	11.007	0.329	0.000
y	0.329	6.100	0.000
z	0.000	0.000	3.986

<r²>	164.372
(<r²>)^1/2	12.821

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

using model chemistry: HF/CEP-31G

States and conformations

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