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	hartrees
Energy at 0K	-306.035849
Energy at 298.15K	-306.042432
HF Energy	-306.035849
Nuclear repulsion energy	216.979535

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3494	3446	24.60
2	A'	3147	3104	6.97
3	A'	3122	3079	4.34
4	A'	3077	3035	13.63
5	A'	2970	2929	14.40
6	A'	1702	1678	243.68
7	A'	1650	1627	77.99
8	A'	1483	1462	18.04
9	A'	1411	1391	12.56
10	A'	1350	1331	63.25
11	A'	1320	1301	8.43
12	A'	1293	1275	2.22
13	A'	1152	1136	109.44
14	A'	1103	1087	103.57
15	A'	964	950	46.28
16	A'	850	838	33.69
17	A'	597	589	47.13
18	A'	489	482	4.39
19	A'	380	375	4.37
20	A'	188	186	0.71
21	A"	3029	2987	13.33
22	A"	1475	1455	12.80
23	A"	1068	1053	0.01
24	A"	996	982	42.74
25	A"	851	840	3.26
26	A"	672	662	65.64
27	A"	586	578	102.86
28	A"	208	205	0.14
29	A"	189	186	0.68
30	A"	112	111	0.59

Atom	x (Å)	y (Å)	z (Å)
C1	-1.103	-0.353	0.000
C2	0.000	0.613	0.000
C3	1.312	0.278	0.000
C4	2.443	1.262	0.000
O5	-0.676	-1.687	0.000
O6	-2.318	-0.057	0.000
H7	-0.322	1.659	0.000
H8	1.577	-0.787	0.000
H9	2.085	2.305	0.000
H10	3.091	1.117	0.885
H11	3.091	1.117	-0.885
H12	-1.485	-2.262	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4663	2.4961	3.8958	1.4002	1.2508	2.1584	2.7140	4.1507	4.5312	4.5312	1.9465
C2	1.4663		1.3543	2.5273	2.3978	2.4125	1.0942	2.1084	2.6851	3.2545	3.2545	3.2360
C3	2.4961	1.3543		1.4984	2.7961	3.6453	2.1395	1.0973	2.1688	2.1564	2.1564	3.7787
C4	3.8958	2.5273	1.4984		4.2925	4.9394	2.7931	2.2241	1.1021	1.1066	1.1066	5.2768
O5	1.4002	2.3978	2.7961	4.2925		2.3135	3.3648	2.4263	4.8541	4.7790	4.7790	0.9921
O6	1.2508	2.4125	3.6453	4.9394	2.3135		2.6315	3.9621	4.9962	5.6050	5.6050	2.3572
H7	2.1584	1.0942	2.1395	2.7931	3.3648	2.6315		3.0962	2.4927	3.5677	3.5677	4.0897
H8	2.7140	2.1084	1.0973	2.2241	2.4263	3.9621	3.0962		3.1329	2.5882	2.5882	3.3986
H9	4.1507	2.6851	2.1688	1.1021	4.8541	4.9962	2.4927	3.1329		1.7906	1.7906	5.7967
H10	4.5312	3.2545	2.1564	1.1066	4.7790	5.6050	3.5677	2.5882	1.7906		1.7692	5.7567
H11	4.5312	3.2545	2.1564	1.1066	4.7790	5.6050	3.5677	2.5882	1.7906	1.7692		5.7567
H12	1.9465	3.2360	3.7787	5.2768	0.9921	2.3572	4.0897	3.3986	5.7967	5.7567	5.7567

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.446	C1	C2	H7	114.118
C1	O5	H12	107.679	C2	C1	O5	113.520
C2	C1	O6	125.033	C2	C3	C4	124.656
C2	C3	H8	118.253	C3	C2	H7	121.436
C3	C4	H9	112.123	C3	C4	H10	110.850
C3	C4	H11	110.850	C4	C3	H8	117.091
O5	C1	O6	121.447	H9	C4	H10	108.324
H9	C4	H11	108.324	H10	C4	H11	106.139

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

using model chemistry: PBEPBE/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	0.395
2	C	-0.115
3	C	-0.071
4	C	-0.524
5	O	-0.534
6	O	-0.399
7	H	0.159
8	H	0.179
9	H	0.171
10	H	0.181
11	H	0.181
12	H	0.377

	x	y	z	Total
	2.750	-0.284	0.000	2.765
CHELPG
AIM
ESP

	x	y	z
x	11.530	1.044	0.000
y	1.044	7.354	0.000
z	0.000	0.000	3.573

<r²>	203.667
(<r²>)^1/2	14.271

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

using model chemistry: PBEPBE/6-31G

States and conformations

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