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	hartrees
Energy at 0K	-302.335301
Energy at 298.15K	-302.341154
HF Energy	-302.335301
Nuclear repulsion energy	211.922929

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3471	3211	23.44
2	A'	3375	3123	1.54
3	A'	3340	3091	4.28
4	A'	3330	3081	8.88
5	A'	3192	2953	0.45
6	A'	1757	1625	54.43
7	A'	1725	1596	24.55
8	A'	1624	1503	9.69
9	A'	1516	1403	1.85
10	A'	1396	1292	18.20
11	A'	1356	1255	0.52
12	A'	1328	1229	4.44
13	A'	1197	1107	88.73
14	A'	1122	1038	44.38
15	A'	984	910	6.95
16	A'	837	774	6.82
17	A'	542	502	25.43
18	A'	447	413	2.02
19	A'	359	332	3.05
20	A'	164	152	0.49
21	A"	3330	3081	0.71
22	A"	1620	1499	4.58
23	A"	1110	1027	0.71
24	A"	1041	964	18.09
25	A"	806	746	0.23
26	A"	630	583	60.73
27	A"	566	524	3.59
28	A"	184	170	0.85
29	A"	172	159	0.05
30	A"	78	72	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	-1.139	-0.382	0.000
C2	0.000	0.645	0.000
C3	1.321	0.324	0.000
C4	2.472	1.347	0.000
O5	-0.613	-1.740	0.000
O6	-2.390	-0.144	0.000
H7	-0.330	1.702	0.000
H8	1.614	-0.747	0.000
H9	2.085	2.385	0.000
H10	3.116	1.206	0.896
H11	3.116	1.206	-0.896
H12	-1.507	-2.285	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5332	2.5588	4.0033	1.4563	1.2733	2.2352	2.7770	4.2481	4.6288	4.6288	1.9390
C2	1.5332		1.3595	2.5699	2.4622	2.5166	1.1078	2.1313	2.7157	3.2904	3.2904	3.2951
C3	2.5588	1.3595		1.5402	2.8280	3.7400	2.1513	1.1097	2.1983	2.1915	2.1915	3.8477
C4	4.0033	2.5699	1.5402		4.3641	5.0853	2.8251	2.2625	1.1079	1.1122	1.1122	5.3877
O5	1.4563	2.4622	2.8280	4.3641		2.3880	3.4536	2.4385	4.9287	4.8356	4.8356	1.0474
O6	1.2733	2.5166	3.7400	5.0853	2.3880		2.7658	4.0489	5.1399	5.7391	5.7391	2.3160
H7	2.2352	1.1078	2.1513	2.8251	3.4536	2.7658		3.1271	2.5100	3.5955	3.5955	4.1576
H8	2.7770	2.1313	1.1097	2.2625	2.4385	4.0489	3.1271		3.1668	2.6210	2.6210	3.4799
H9	4.2481	2.7157	2.1983	1.1079	4.9287	5.1399	2.5100	3.1668		1.8045	1.8045	5.8919
H10	4.6288	3.2904	2.1915	1.1122	4.8356	5.7391	3.5955	2.6210	1.8045		1.7915	5.8620
H11	4.6288	3.2904	2.1915	1.1122	4.8356	5.7391	3.5955	2.6210	1.8045	1.7915		5.8620
H12	1.9390	3.2951	3.8477	5.3877	1.0474	2.3160	4.1576	3.4799	5.8919	5.8620	5.8620

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.291	C1	C2	H7	114.684
C1	O5	H12	100.232	C2	C1	O5	110.874
C2	C1	O6	127.213	C2	C3	C4	124.696
C2	C3	H8	118.991	C3	C2	H7	121.026
C3	C4	H9	111.177	C3	C4	H10	110.386
C3	C4	H11	110.386	C4	C3	H8	116.313
O5	C1	O6	121.913	H9	C4	H10	108.744
H9	C4	H11	108.744	H10	C4	H11	107.298

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

using model chemistry: BLYP/STO-3G

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	0.162
2	C	-0.098
3	C	-0.057
4	C	-0.217
5	O	-0.190
6	O	-0.200
7	H	0.082
8	H	0.086
9	H	0.082
10	H	0.084
11	H	0.084
12	H	0.183

	x	y	z	Total
	1.313	-0.324	0.000	1.352
CHELPG
AIM
ESP

	x	y	z
x	7.610	0.933	0.000
y	0.933	4.833	0.000
z	0.000	0.000	1.586

<r²>	210.312
(<r²>)^1/2	14.502

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

using model chemistry: BLYP/STO-3G

States and conformations

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