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	hartrees
Energy at 0K	-306.146188
Energy at 298.15K	-306.152725
HF Energy	-306.146188
Nuclear repulsion energy	218.895357

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3643	3606	48.82
2	A'	3123	3091	5.92
3	A'	3102	3070	4.93
4	A'	3065	3034	8.94
5	A'	2963	2932	12.27
6	A'	1756	1738	303.21
7	A'	1664	1647	31.90
8	A'	1432	1417	16.31
9	A'	1351	1337	28.14
10	A'	1346	1332	46.35
11	A'	1288	1275	2.86
12	A'	1249	1236	5.90
13	A'	1159	1147	183.59
14	A'	1091	1080	32.80
15	A'	947	937	24.00
16	A'	854	846	18.67
17	A'	602	596	48.96
18	A'	483	478	2.80
19	A'	372	368	2.96
20	A'	184	182	0.96
21	A"	3018	2987	8.59
22	A"	1424	1409	6.97
23	A"	1031	1020	1.82
24	A"	986	976	22.91
25	A"	842	833	7.64
26	A"	683	676	39.43
27	A"	580	574	58.80
28	A"	212	210	0.20
29	A"	186	184	0.54
30	A"	100	99	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	-1.105	-0.372	0.000
C2	0.000	0.605	0.000
C3	1.307	0.287	0.000
C4	2.430	1.272	0.000
O5	-0.681	-1.674	0.000
O6	-2.289	-0.075	0.000
H7	-0.336	1.646	0.000
H8	1.581	-0.775	0.000
H9	2.070	2.312	0.000
H10	3.079	1.126	0.882
H11	3.079	1.126	-0.882
H12	-1.509	-2.194	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4753	2.5011	3.8995	1.3690	1.2205	2.1601	2.7167	4.1577	4.5313	4.5313	1.8662
C2	1.4753		1.3455	2.5204	2.3783	2.3875	1.0940	2.0986	2.6830	3.2451	3.2451	3.1799
C3	2.5011	1.3455		1.4942	2.7925	3.6144	2.1325	1.0964	2.1641	2.1497	2.1497	3.7533
C4	3.8995	2.5204	1.4942		4.2851	4.9077	2.7912	2.2164	1.1005	1.1048	1.1048	5.2475
O5	1.3690	2.3783	2.7925	4.2851		2.2679	3.3378	2.4345	4.8430	4.7703	4.7703	0.9778
O6	1.2205	2.3875	3.6144	4.9077	2.2679		2.6029	3.9331	4.9691	5.5709	5.5709	2.2589
H7	2.1601	1.0940	2.1325	2.7912	3.3378	2.6029		3.0880	2.4958	3.5651	3.5651	4.0156
H8	2.7167	2.0986	1.0964	2.2164	2.4345	3.9331	3.0880		3.1254	2.5757	2.5757	3.4006
H9	4.1577	2.6830	2.1641	1.1005	4.8430	4.9691	2.4958	3.1254		1.7902	1.7902	5.7545
H10	4.5313	3.2451	2.1497	1.1048	4.7703	5.5709	3.5651	2.5757	1.7902		1.7643	5.7316
H11	4.5313	3.2451	2.1497	1.1048	4.7703	5.5709	3.5651	2.5757	1.7902	1.7643		5.7316
H12	1.8662	3.1799	3.7533	5.2475	0.9778	2.2589	4.0156	3.4006	5.7545	5.7316	5.7316

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.852	C1	C2	H7	113.607
C1	O5	H12	104.110	C2	C1	O5	113.423
C2	C1	O6	124.396	C2	C3	C4	125.053
C2	C3	H8	118.140	C3	C2	H7	121.541
C3	C4	H9	112.139	C3	C4	H10	110.720
C3	C4	H11	110.720	C4	C3	H8	116.807
O5	C1	O6	122.181	H9	C4	H10	108.534
H9	C4	H11	108.534	H10	C4	H11	105.967

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

using model chemistry: PBEPBE/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	0.377
2	C	-0.170
3	C	-0.019
4	C	-0.471
5	O	-0.360
6	O	-0.338
7	H	0.117
8	H	0.126
9	H	0.141
10	H	0.152
11	H	0.152
12	H	0.291

	x	y	z	Total
	2.530	-0.323	0.000	2.551
CHELPG
AIM
ESP

	x	y	z
x	11.618	1.229	0.000
y	1.229	7.768	0.000
z	0.000	0.000	4.490

<r²>	201.406
(<r²>)^1/2	14.192

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

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

States and conformations

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