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	hartrees
Energy at 0K	-306.206938
Energy at 298.15K	-306.213660
HF Energy	-306.206938
Nuclear repulsion energy	220.882422

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3802	3644	56.41
2	A'	3209	3076	6.55
3	A'	3189	3056	4.52
4	A'	3143	3012	14.41
5	A'	3047	2920	15.29
6	A'	1848	1772	435.60
7	A'	1739	1667	28.63
8	A'	1498	1436	19.99
9	A'	1420	1361	20.26
10	A'	1409	1351	76.27
11	A'	1342	1286	4.55
12	A'	1305	1251	6.14
13	A'	1232	1181	245.81
14	A'	1137	1089	24.45
15	A'	988	947	15.25
16	A'	895	858	21.84
17	A'	638	611	59.53
18	A'	506	485	3.60
19	A'	388	371	3.21
20	A'	193	185	1.06
21	A"	3102	2973	13.87
22	A"	1490	1428	11.82
23	A"	1079	1034	1.85
24	A"	1017	975	42.41
25	A"	877	841	17.13
26	A"	715	685	53.70
27	A"	603	578	85.94
28	A"	210	202	0.24
29	A"	193	185	0.90
30	A"	106	102	0.34

Atom	x (Å)	y (Å)	z (Å)
C1	-1.097	-0.370	0.000
C2	0.000	0.607	0.000
C3	1.293	0.282	0.000
C4	2.416	1.257	0.000
O5	-0.683	-1.654	0.000
O6	-2.266	-0.075	0.000
H7	-0.330	1.642	0.000
H8	1.557	-0.774	0.000
H9	2.065	2.291	0.000
H10	3.057	1.110	0.876
H11	3.057	1.110	-0.876
H12	-1.482	-2.195	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4692	2.4780	3.8715	1.3491	1.2056	2.1529	2.6850	4.1323	4.4958	4.4958	1.8653
C2	1.4692		1.3337	2.5017	2.3616	2.3669	1.0860	2.0813	2.6640	3.2192	3.2192	3.1697
C3	2.4780	1.3337		1.4868	2.7660	3.5777	2.1178	1.0883	2.1518	2.1360	2.1360	3.7196
C4	3.8715	2.5017	1.4868		4.2512	4.8681	2.7727	2.2051	1.0919	1.0956	1.0956	5.2063
O5	1.3491	2.3616	2.7660	4.2512		2.2360	3.3142	2.4063	4.8068	4.7315	4.7315	0.9651
O6	1.2056	2.3669	3.5777	4.8681	2.2360		2.5879	3.8868	4.9350	5.5233	5.5233	2.2605
H7	2.1529	1.0860	2.1178	2.7727	3.3142	2.5879		3.0655	2.4809	3.5384	3.5384	4.0059
H8	2.6850	2.0813	1.0883	2.2051	2.4063	3.8868	3.0655		3.1065	2.5623	2.5623	3.3545
H9	4.1323	2.6640	2.1518	1.0919	4.8068	4.9350	2.4809	3.1065		1.7740	1.7740	5.7181
H10	4.4958	3.2192	2.1360	1.0956	4.7315	5.5233	3.5384	2.5623	1.7740		1.7529	5.6820
H11	4.4958	3.2192	2.1360	1.0956	4.7315	5.5233	3.5384	2.5623	1.7740	1.7529		5.6820
H12	1.8653	3.1697	3.7196	5.2063	0.9651	2.2605	4.0059	3.3545	5.7181	5.6820	5.6820

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.207	C1	C2	H7	113.983
C1	O5	H12	106.227	C2	C1	O5	113.778
C2	C1	O6	124.181	C2	C3	C4	124.899
C2	C3	H8	118.136	C3	C2	H7	121.810
C3	C4	H9	112.214	C3	C4	H10	110.694
C3	C4	H11	110.694	C4	C3	H8	116.965
O5	C1	O6	122.042	H9	C4	H10	108.384
H9	C4	H11	108.384	H10	C4	H11	106.249

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

using model chemistry: PBE1PBE/6-311G*

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	0.459
2	C	-0.348
3	C	-0.117
4	C	-0.700
5	O	-0.537
6	O	-0.358
7	H	0.228
8	H	0.236
9	H	0.240
10	H	0.246
11	H	0.246
12	H	0.405

	x	y	z	Total
	2.563	-0.441	0.000	2.601
CHELPG
AIM
ESP

	x	y	z
x	11.161	0.855	0.000
y	0.855	7.247	0.000
z	0.000	0.000	4.295

<r²>	198.756
(<r²>)^1/2	14.098

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

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