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	hartrees
Energy at 0K	-306.510474
Energy at 298.15K	-306.517162
HF Energy	-306.510474
Nuclear repulsion energy	220.081530

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3765	3633	65.91
2	A'	3190	3079	6.00
3	A'	3171	3060	3.71
4	A'	3118	3009	12.17
5	A'	3024	2918	14.50
6	A'	1817	1753	360.99
7	A'	1714	1654	28.31
8	A'	1483	1431	14.15
9	A'	1408	1359	7.20
10	A'	1386	1338	74.84
11	A'	1333	1287	3.57
12	A'	1298	1253	5.76
13	A'	1201	1159	205.82
14	A'	1115	1076	34.58
15	A'	974	939	16.87
16	A'	880	849	18.61
17	A'	627	605	51.53
18	A'	499	482	3.02
19	A'	383	370	3.06
20	A'	191	185	1.07
21	A"	3073	2965	12.33
22	A"	1477	1425	6.28
23	A"	1078	1041	1.82
24	A"	1023	988	23.84
25	A"	878	847	10.28
26	A"	707	682	37.97
27	A"	584	564	71.49
28	A"	216	209	0.12
29	A"	194	187	0.40
30	A"	106	102	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-1.101	-0.376	0.000
C2	0.000	0.603	0.000
C3	1.298	0.289	0.000
C4	2.420	1.276	0.000
O5	-0.680	-1.667	0.000
O6	-2.274	-0.082	0.000
H7	-0.337	1.635	0.000
H8	1.574	-0.763	0.000
H9	2.058	2.308	0.000
H10	3.062	1.132	0.878
H11	3.062	1.132	-0.878
H12	-1.487	-2.203	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4734	2.4890	3.8889	1.3583	1.2089	2.1509	2.7031	4.1449	4.5134	4.5134	1.8672
C2	1.4734		1.3354	2.5115	2.3706	2.3746	1.0854	2.0846	2.6722	3.2286	3.2286	3.1758
C3	2.4890	1.3354		1.4945	2.7822	3.5905	2.1180	1.0875	2.1572	2.1430	2.1430	3.7367
C4	3.8889	2.5115	1.4945		4.2750	4.8858	2.7804	2.2073	1.0929	1.0970	1.0970	5.2311
O5	1.3583	2.3706	2.7822	4.2750		2.2475	3.3203	2.4295	4.8272	4.7550	4.7550	0.9680
O6	1.2089	2.3746	3.5905	4.8858	2.2475		2.5879	3.9077	4.9472	5.5416	5.5416	2.2617
H7	2.1509	1.0854	2.1180	2.7804	3.3203	2.5879		3.0667	2.4883	3.5465	3.5465	4.0062
H8	2.7031	2.0846	1.0875	2.2073	2.4295	3.9077	3.0667		3.1083	2.5637	2.5637	3.3831
H9	4.1449	2.6722	2.1572	1.0929	4.8272	4.9472	2.4883	3.1083		1.7775	1.7775	5.7369
H10	4.5134	3.2286	2.1430	1.0970	4.7550	5.5416	3.5465	2.5637	1.7775		1.7556	5.7080
H11	4.5134	3.2286	2.1430	1.0970	4.7550	5.5416	3.5465	2.5637	1.7775	1.7556		5.7080
H12	1.8672	3.1758	3.7367	5.2311	0.9680	2.2617	4.0062	3.3831	5.7369	5.7080	5.7080

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.719	C1	C2	H7	113.543
C1	O5	H12	105.538	C2	C1	O5	113.626
C2	C1	O6	124.286	C2	C3	C4	125.025
C2	C3	H8	118.361	C3	C2	H7	121.738
C3	C4	H9	112.036	C3	C4	H10	110.637
C3	C4	H11	110.637	C4	C3	H8	116.613
O5	C1	O6	122.089	H9	C4	H10	108.520
H9	C4	H11	108.520	H10	C4	H11	106.289

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

using model chemistry: B3LYP/6-31G(2df,p)

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	0.411
2	C	-0.164
3	C	-0.008
4	C	-0.436
5	O	-0.385
6	O	-0.360
7	H	0.111
8	H	0.122
9	H	0.130
10	H	0.140
11	H	0.140
12	H	0.298

	x	y	z	Total
	2.583	-0.351	0.000	2.607
CHELPG
AIM
ESP

	x	y	z
x	11.128	1.027	0.000
y	1.027	7.391	0.000
z	0.000	0.000	4.398

<r²>	199.956
(<r²>)^1/2	14.141

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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