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	hartrees
Energy at 0K	-306.233891
Energy at 298.15K	-306.240614
HF Energy	-306.233891
Nuclear repulsion energy	220.881811

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3795	3641	55.80
2	A'	3206	3077	6.97
3	A'	3185	3056	4.87
4	A'	3140	3013	14.80
5	A'	3045	2922	15.77
6	A'	1844	1770	435.01
7	A'	1737	1667	28.49
8	A'	1498	1438	19.99
9	A'	1421	1363	17.34
10	A'	1407	1351	75.53
11	A'	1341	1287	4.64
12	A'	1305	1253	6.03
13	A'	1231	1181	248.11
14	A'	1136	1090	25.45
15	A'	987	947	16.15
16	A'	894	858	21.88
17	A'	638	612	58.98
18	A'	506	485	3.60
19	A'	388	372	3.22
20	A'	193	186	1.04
21	A"	3099	2974	14.45
22	A"	1490	1430	11.76
23	A"	1079	1035	1.79
24	A"	1017	976	42.44
25	A"	877	842	16.84
26	A"	715	686	53.19
27	A"	603	579	86.42
28	A"	211	203	0.21
29	A"	193	186	0.90
30	A"	107	102	0.35

Atom	x (Å)	y (Å)	z (Å)
C1	-1.097	-0.369	0.000
C2	0.000	0.607	0.000
C3	1.293	0.281	0.000
C4	2.416	1.256	0.000
O5	-0.683	-1.654	0.000
O6	-2.267	-0.075	0.000
H7	-0.329	1.642	0.000
H8	1.556	-0.775	0.000
H9	2.065	2.289	0.000
H10	3.057	1.108	0.876
H11	3.057	1.108	-0.876
H12	-1.481	-2.196	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4687	2.4775	3.8709	1.3499	1.2057	2.1525	2.6844	4.1315	4.4954	4.4954	1.8665
C2	1.4687		1.3336	2.5015	2.3616	2.3668	1.0859	2.0811	2.6637	3.2192	3.2192	3.1701
C3	2.4775	1.3336		1.4867	2.7655	3.5775	2.1176	1.0881	2.1515	2.1360	2.1360	3.7193
C4	3.8709	2.5015	1.4867		4.2504	4.8678	2.7724	2.2050	1.0917	1.0955	1.0955	5.2059
O5	1.3499	2.3616	2.7655	4.2504		2.2366	3.3143	2.4052	4.8062	4.7309	4.7309	0.9652
O6	1.2057	2.3668	3.5775	4.8678	2.2366		2.5881	3.8863	4.9347	5.5232	5.5232	2.2617
H7	2.1525	1.0859	2.1176	2.7724	3.3143	2.5881		3.0651	2.4806	3.5382	3.5382	4.0066
H8	2.6844	2.0811	1.0881	2.2050	2.4052	3.8863	3.0651		3.1062	2.5625	2.5625	3.3535
H9	4.1315	2.6637	2.1515	1.0917	4.8062	4.9347	2.4806	3.1062		1.7737	1.7737	5.7179
H10	4.4954	3.2192	2.1360	1.0955	4.7309	5.5232	3.5382	2.5625	1.7737		1.7524	5.6816
H11	4.4954	3.2192	2.1360	1.0955	4.7309	5.5232	3.5382	2.5625	1.7737	1.7524		5.6816
H12	1.8665	3.1701	3.7193	5.2059	0.9652	2.2617	4.0066	3.3535	5.7179	5.6816	5.6816

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.204	C1	C2	H7	113.990
C1	O5	H12	106.267	C2	C1	O5	113.762
C2	C1	O6	124.209	C2	C3	C4	124.898
C2	C3	H8	118.126	C3	C2	H7	121.806
C3	C4	H9	112.210	C3	C4	H10	110.714
C3	C4	H11	110.714	C4	C3	H8	116.975
O5	C1	O6	122.029	H9	C4	H10	108.377
H9	C4	H11	108.377	H10	C4	H11	106.227

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

using model chemistry: HSEh1PBE/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	0.453
2	C	-0.345
3	C	-0.117
4	C	-0.698
5	O	-0.535
6	O	-0.356
7	H	0.228
8	H	0.236
9	H	0.239
10	H	0.245
11	H	0.245
12	H	0.404

	x	y	z	Total
	2.570	-0.435	0.000	2.606
CHELPG
AIM
ESP

	x	y	z
x	11.184	0.863	0.000
y	0.863	7.262	0.000
z	0.000	0.000	4.299

<r²>	198.743
(<r²>)^1/2	14.098

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

using model chemistry: HSEh1PBE/6-311G*

States and conformations

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