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	hartrees
Energy at 0K	-304.819022
Energy at 298.15K	-304.826023
HF Energy	-304.819022
Nuclear repulsion energy	222.384928

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4108	3716	135.25
2	A'	3341	3023	4.63
3	A'	3323	3006	3.63
4	A'	3243	2934	19.14
5	A'	3159	2858	21.73
6	A'	1971	1783	679.81
7	A'	1847	1670	21.54
8	A'	1601	1448	14.52
9	A'	1538	1391	8.58
10	A'	1498	1355	123.61
11	A'	1440	1303	5.95
12	A'	1411	1276	7.94
13	A'	1322	1196	237.44
14	A'	1196	1082	28.09
15	A'	1036	938	4.65
16	A'	950	859	20.11
17	A'	691	625	62.15
18	A'	539	488	4.34
19	A'	409	370	3.79
20	A'	208	188	1.67
21	A"	3205	2899	19.36
22	A"	1597	1445	7.41
23	A"	1191	1077	4.81
24	A"	1103	998	44.99
25	A"	968	876	24.63
26	A"	776	702	33.19
27	A"	596	539	97.77
28	A"	227	205	0.17
29	A"	211	191	0.54
30	A"	111	100	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-1.091	-0.391	0.000
C2	0.000	0.604	0.000
C3	1.282	0.295	0.000
C4	2.398	1.291	0.000
O5	-0.684	-1.657	0.000
O6	-2.240	-0.102	0.000
H7	-0.341	1.622	0.000
H8	1.564	-0.742	0.000
H9	2.029	2.307	0.000
H10	3.027	1.149	0.872
H11	3.027	1.149	-0.872
H12	-1.450	-2.210	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4764	2.4701	3.8724	1.3297	1.1854	2.1476	2.6781	4.1245	4.4812	4.4812	1.8542
C2	1.4764		1.3191	2.4940	2.3624	2.3489	1.0727	2.0639	2.6489	3.1964	3.1964	3.1659
C3	2.4701	1.3191		1.4950	2.7707	3.5449	2.0960	1.0747	2.1461	2.1287	2.1287	3.7070
C4	3.8724	2.4940	1.4950		4.2644	4.8425	2.7582	2.1968	1.0812	1.0847	1.0847	5.2019
O5	1.3297	2.3624	2.7707	4.2644		2.2000	3.2964	2.4274	4.8036	4.7328	4.7328	0.9449
O6	1.1854	2.3489	3.5449	4.8425	2.2000		2.5649	3.8581	4.9021	5.4830	5.4830	2.2512
H7	2.1476	1.0727	2.0960	2.7582	3.2964	2.5649		3.0356	2.4669	3.5103	3.5103	3.9888
H8	2.6781	2.0639	1.0747	2.1968	2.4274	3.8581	3.0356		3.0842	2.5442	2.5442	3.3530
H9	4.1245	2.6489	2.1461	1.0812	4.8036	4.9021	2.4669	3.0842		1.7601	1.7601	5.7016
H10	4.4812	3.1964	2.1287	1.0847	4.7328	5.4830	3.5103	2.5442	1.7601		1.7446	5.6640
H11	4.4812	3.1964	2.1287	1.0847	4.7328	5.4830	3.5103	2.5442	1.7601	1.7446		5.6640
H12	1.8542	3.1659	3.7070	5.2019	0.9449	2.2512	3.9888	3.3530	5.7016	5.6640	5.6640

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.060	C1	C2	H7	113.870
C1	O5	H12	108.015	C2	C1	O5	114.578
C2	C1	O6	123.506	C2	C3	C4	124.693
C2	C3	H8	118.772	C3	C2	H7	122.070
C3	C4	H9	111.818	C3	C4	H10	110.198
C3	C4	H11	110.198	C4	C3	H8	116.535
O5	C1	O6	121.915	H9	C4	H10	108.710
H9	C4	H11	108.710	H10	C4	H11	107.070

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

using model chemistry: HF/daug-cc-pVTZ

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	1.409
2	C	-0.450
3	C	-0.074
4	C	-1.229
5	O	-1.099
6	O	-1.307
7	H	0.558
8	H	0.930
9	H	0.207
10	H	0.447
11	H	0.447
12	H	0.161

	x	y	z	Total
	3.086	-0.408	0.000	3.113
CHELPG
AIM
ESP

	x	y	z
x	11.362	0.676	0.000
y	0.676	7.546	0.000
z	0.000	0.000	5.738

<r²>	197.870
(<r²>)^1/2	14.067

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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