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	hartrees
Energy at 0K	-306.240620
Energy at 298.15K	-306.247166
HF Energy	-306.240620
Nuclear repulsion energy	219.123168

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3636	3611	56.49
2	A'	3110	3089	5.62
3	A'	3087	3065	4.17
4	A'	3048	3027	10.53
5	A'	2955	2935	11.15
6	A'	1733	1721	354.13
7	A'	1657	1646	29.44
8	A'	1430	1420	19.29
9	A'	1352	1343	11.53
10	A'	1335	1326	64.69
11	A'	1292	1283	4.07
12	A'	1255	1247	5.79
13	A'	1153	1145	186.49
14	A'	1090	1082	45.41
15	A'	944	937	28.29
16	A'	851	845	22.68
17	A'	605	601	48.11
18	A'	486	482	2.51
19	A'	373	370	2.98
20	A'	186	185	1.04
21	A"	3002	2981	8.74
22	A"	1421	1412	8.51
23	A"	1032	1025	1.97
24	A"	979	972	32.95
25	A"	842	836	7.62
26	A"	680	675	32.84
27	A"	566	562	67.40
28	A"	208	207	0.25
29	A"	185	184	0.72
30	A"	100	100	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	-1.099	-0.377	0.000
C2	0.000	0.603	0.000
C3	1.306	0.292	0.000
C4	2.419	1.283	0.000
O5	-0.679	-1.681	0.000
O6	-2.282	-0.079	0.000
H7	-0.337	1.641	0.000
H8	1.585	-0.765	0.000
H9	2.053	2.318	0.000
H10	3.067	1.140	0.880
H11	3.067	1.140	-0.880
H12	-1.503	-2.206	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4728	2.4965	3.8906	1.3698	1.2200	2.1574	2.7121	4.1472	4.5203	4.5203	1.8734
C2	1.4728		1.3425	2.5131	2.3827	2.3821	1.0916	2.0942	2.6749	3.2355	3.2355	3.1863
C3	2.4965	1.3425		1.4906	2.7985	3.6074	2.1263	1.0939	2.1591	2.1435	2.1435	3.7592
C4	3.8906	2.5131	1.4906		4.2876	4.8950	2.7799	2.2122	1.0974	1.1018	1.1018	5.2499
O5	1.3698	2.3827	2.7985	4.2876		2.2663	3.3396	2.4417	4.8427	4.7710	4.7710	0.9774
O6	1.2200	2.3821	3.6074	4.8950	2.2663		2.5967	3.9277	4.9539	5.5566	5.5566	2.2655
H7	2.1574	1.0916	2.1263	2.7799	3.3396	2.5967		3.0804	2.4844	3.5518	3.5518	4.0204
H8	2.7121	2.0942	1.0939	2.2122	2.4417	3.9277	3.0804		3.1187	2.5695	2.5695	3.4074
H9	4.1472	2.6749	2.1591	1.0974	4.8427	4.9539	2.4844	3.1187		1.7857	1.7857	5.7544
H10	4.5203	3.2355	2.1435	1.1018	4.7710	5.5566	3.5518	2.5695	1.7857		1.7596	5.7321
H11	4.5203	3.2355	2.1435	1.1018	4.7710	5.5566	3.5518	2.5695	1.7857	1.7596		5.7321
H12	1.8734	3.1863	3.7592	5.2499	0.9774	2.2655	4.0204	3.4074	5.7544	5.7321	5.7321

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.874	C1	C2	H7	113.723
C1	O5	H12	104.662	C2	C1	O5	113.855
C2	C1	O6	124.143	C2	C3	C4	124.926
C2	C3	H8	118.177	C3	C2	H7	121.403
C3	C4	H9	112.183	C3	C4	H10	110.651
C3	C4	H11	110.651	C4	C3	H8	116.897
O5	C1	O6	122.002	H9	C4	H10	108.578
H9	C4	H11	108.578	H10	C4	H11	105.974

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

using model chemistry: PBEPBE/cc-pVTZ

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	0.252
2	C	-0.162
3	C	-0.065
4	C	-0.260
5	O	-0.227
6	O	-0.292
7	H	0.114
8	H	0.119
9	H	0.101
10	H	0.110
11	H	0.110
12	H	0.201

	x	y	z	Total
	2.713	-0.272	0.000	2.727
CHELPG
AIM
ESP

	x	y	z
x	12.402	1.267	0.000
y	1.267	8.419	0.000
z	0.000	0.000	5.184

<r²>	201.527
(<r²>)^1/2	14.196

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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