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	hartrees
Energy at 0K	-302.168196
Energy at 298.15K	-302.174349
HF Energy	-302.168196
Nuclear repulsion energy	215.678481

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3798	3350	8.62
2	A'	3541	3123	0.85
3	A'	3507	3093	5.59
4	A'	3490	3079	16.16
5	A'	3348	2953	0.02
6	A'	1904	1679	83.62
7	A'	1859	1640	20.70
8	A'	1680	1482	10.10
9	A'	1575	1389	2.02
10	A'	1505	1327	35.72
11	A'	1407	1241	0.44
12	A'	1378	1215	4.84
13	A'	1298	1145	132.73
14	A'	1202	1061	15.33
15	A'	1040	918	5.80
16	A'	910	803	8.55
17	A'	585	516	30.06
18	A'	480	423	3.94
19	A'	380	336	3.06
20	A'	173	153	0.53
21	A"	3500	3087	0.02
22	A"	1674	1477	5.73
23	A"	1163	1026	0.59
24	A"	1098	969	21.17
25	A"	870	768	0.91
26	A"	657	580	61.22
27	A"	602	531	21.51
28	A"	197	174	0.81
29	A"	181	160	0.01
30	A"	86	76	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	-1.118	-0.377	0.000
C2	0.000	0.640	0.000
C3	1.299	0.313	0.000
C4	2.440	1.313	0.000
O5	-0.617	-1.701	0.000
O6	-2.346	-0.138	0.000
H7	-0.326	1.686	0.000
H8	1.578	-0.750	0.000
H9	2.063	2.343	0.000
H10	3.076	1.169	0.887
H11	3.076	1.169	-0.887
H12	-1.483	-2.243	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5114	2.5137	3.9393	1.4155	1.2505	2.2100	2.7215	4.1856	4.5572	4.5572	1.9015
C2	1.5114		1.3390	2.5311	2.4208	2.4711	1.0961	2.1021	2.6753	3.2446	3.2446	3.2420
C3	2.5137	1.3390		1.5173	2.7802	3.6721	2.1271	1.0990	2.1689	2.1626	2.1626	3.7780
C4	3.9393	2.5311	1.5173		4.2934	5.0007	2.7912	2.2358	1.0969	1.1007	1.1007	5.2950
O5	1.4155	2.4208	2.7802	4.2934		2.3304	3.3996	2.3924	4.8518	4.7608	4.7608	1.0212
O6	1.2505	2.4711	3.6721	5.0007	2.3304		2.7210	3.9707	5.0585	5.6468	5.6468	2.2756
H7	2.2100	1.0961	2.1271	2.7912	3.3996	2.7210		3.0915	2.4777	3.5535	3.5535	4.0961
H8	2.7215	2.1021	1.0990	2.2358	2.3924	3.9707	3.0915		3.1307	2.5909	2.5909	3.4055
H9	4.1856	2.6753	2.1689	1.0969	4.8518	5.0585	2.4777	3.1307		1.7863	1.7863	5.7972
H10	4.5572	3.2446	2.1626	1.1007	4.7608	5.6468	3.5535	2.5909	1.7863		1.7734	5.7631
H11	4.5572	3.2446	2.1626	1.1007	4.7608	5.6468	3.5535	2.5909	1.7863	1.7734		5.7631
H12	1.9015	3.2420	3.7780	5.2950	1.0212	2.2756	4.0961	3.4055	5.7972	5.7631	5.7631

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.622	C1	C2	H7	114.957
C1	O5	H12	101.358	C2	C1	O5	111.555
C2	C1	O6	126.689	C2	C3	C4	124.674
C2	C3	H8	118.806	C3	C2	H7	121.421
C3	C4	H9	111.111	C3	C4	H10	110.386
C3	C4	H11	110.386	C4	C3	H8	116.521
O5	C1	O6	121.756	H9	C4	H10	108.758
H9	C4	H11	108.758	H10	C4	H11	107.342

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

using model chemistry: PBE1PBE/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	0.197
2	C	-0.110
3	C	-0.059
4	C	-0.240
5	O	-0.228
6	O	-0.224
7	H	0.091
8	H	0.096
9	H	0.089
10	H	0.093
11	H	0.093
12	H	0.204

	x	y	z	Total
	1.408	-0.319	0.000	1.443
CHELPG
AIM
ESP

	x	y	z
x	7.058	0.650	0.000
y	0.650	4.356	0.000
z	0.000	0.000	1.506

<r²>	203.973
(<r²>)^1/2	14.282

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

using model chemistry: PBE1PBE/STO-3G

States and conformations

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