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	hartrees
Energy at 0K	-306.352266
Energy at 298.15K	-306.358935
HF Energy	-306.352266
Nuclear repulsion energy	220.714988

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3761	3571	73.95
2	A'	3237	3073	4.65
3	A'	3212	3049	4.73
4	A'	3170	3010	11.53
5	A'	3068	2913	13.44
6	A'	1868	1773	396.33
7	A'	1753	1664	27.71
8	A'	1513	1436	16.19
9	A'	1436	1363	15.09
10	A'	1420	1348	106.61
11	A'	1339	1271	2.51
12	A'	1306	1240	7.54
13	A'	1225	1163	211.27
14	A'	1140	1083	24.34
15	A'	991	941	12.50
16	A'	900	854	19.99
17	A'	628	596	58.38
18	A'	501	476	3.97
19	A'	384	365	3.58
20	A'	188	178	0.92
21	A"	3128	2969	11.72
22	A"	1505	1429	9.00
23	A"	1084	1029	1.24
24	A"	1022	970	32.31
25	A"	869	825	14.76
26	A"	708	672	57.69
27	A"	595	565	75.28
28	A"	213	202	0.15
29	A"	194	184	0.54
30	A"	104	99	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	-1.097	-0.369	0.000
C2	0.000	0.609	0.000
C3	1.294	0.280	0.000
C4	2.417	1.256	0.000
O5	-0.679	-1.654	0.000
O6	-2.271	-0.076	0.000
H7	-0.328	1.642	0.000
H8	1.557	-0.775	0.000
H9	2.061	2.287	0.000
H10	3.056	1.109	0.877
H11	3.056	1.109	-0.877
H12	-1.490	-2.187	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4692	2.4768	3.8712	1.3511	1.2099	2.1533	2.6842	4.1266	4.4942	4.4942	1.8602
C2	1.4692		1.3347	2.5022	2.3622	2.3717	1.0844	2.0826	2.6584	3.2185	3.2185	3.1679
C3	2.4768	1.3347		1.4880	2.7624	3.5820	2.1177	1.0870	2.1491	2.1359	2.1359	3.7193
C4	3.8712	2.5022	1.4880		4.2487	4.8733	2.7718	2.2052	1.0913	1.0950	1.0950	5.2073
O5	1.3511	2.3622	2.7624	4.2487		2.2409	3.3149	2.4023	4.8002	4.7278	4.7278	0.9703
O6	1.2099	2.3717	3.5820	4.8733	2.2409		2.5941	3.8905	4.9349	5.5269	5.5269	2.2505
H7	2.1533	1.0844	2.1177	2.7718	3.3149	2.5941		3.0648	2.4745	3.5359	3.5359	4.0019
H8	2.6842	2.0826	1.0870	2.2052	2.4023	3.8905	3.0648		3.1034	2.5622	2.5622	3.3579
H9	4.1266	2.6584	2.1491	1.0913	4.8002	4.9349	2.4745	3.1034		1.7741	1.7741	5.7123
H10	4.4942	3.2185	2.1359	1.0950	4.7278	5.5269	3.5359	2.5622	1.7741		1.7541	5.6830
H11	4.4942	3.2185	2.1359	1.0950	4.7278	5.5269	3.5359	2.5622	1.7741	1.7541		5.6830
H12	1.8602	3.1679	3.7193	5.2073	0.9703	2.2505	4.0019	3.3579	5.7123	5.6830	5.6830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.028	C1	C2	H7	114.130
C1	O5	H12	105.333	C2	C1	O5	113.710
C2	C1	O6	124.292	C2	C3	C4	124.770
C2	C3	H8	118.261	C3	C2	H7	121.842
C3	C4	H9	111.944	C3	C4	H10	110.646
C3	C4	H11	110.646	C4	C3	H8	116.968
O5	C1	O6	121.998	H9	C4	H10	108.482
H9	C4	H11	108.482	H10	C4	H11	106.451

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

using model chemistry: B1B95/6-31G*

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	0.578
2	C	-0.209
3	C	-0.093
4	C	-0.544
5	O	-0.599
6	O	-0.484
7	H	0.177
8	H	0.192
9	H	0.183
10	H	0.188
11	H	0.188
12	H	0.423

	x	y	z	Total
	2.589	-0.413	0.000	2.622
CHELPG
AIM
ESP

	x	y	z
x	10.742	0.816	0.000
y	0.816	6.912	0.000
z	0.000	0.000	3.814

<r²>	198.502
(<r²>)^1/2	14.089

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

using model chemistry: B1B95/6-31G*

States and conformations

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