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	hartrees
Energy at 0K	-306.522836
Energy at 298.15K	-306.529548
HF Energy	-306.522836
Nuclear repulsion energy	221.131293

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3817	3662	83.13
2	A'	3208	3077	3.82
3	A'	3184	3054	3.25
4	A'	3140	3012	10.59
5	A'	3044	2920	11.30
6	A'	1829	1754	434.39
7	A'	1731	1660	29.27
8	A'	1482	1422	18.61
9	A'	1409	1351	28.97
10	A'	1399	1342	81.60
11	A'	1339	1284	3.90
12	A'	1301	1248	5.93
13	A'	1210	1160	205.75
14	A'	1130	1083	31.94
15	A'	982	942	16.35
16	A'	890	854	22.41
17	A'	634	608	54.18
18	A'	505	484	3.07
19	A'	385	369	3.00
20	A'	192	184	1.21
21	A"	3097	2971	9.06
22	A"	1475	1415	8.76
23	A"	1080	1035	2.56
24	A"	1019	978	37.11
25	A"	884	848	11.88
26	A"	711	682	33.18
27	A"	576	553	78.26
28	A"	211	203	0.27
29	A"	193	185	0.68
30	A"	102	98	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-1.092	-0.377	0.000
C2	0.000	0.604	0.000
C3	1.292	0.289	0.000
C4	2.405	1.271	0.000
O5	-0.678	-1.661	0.000
O6	-2.261	-0.082	0.000
H7	-0.335	1.633	0.000
H8	1.565	-0.761	0.000
H9	2.044	2.298	0.000
H10	3.044	1.126	0.874
H11	3.044	1.126	-0.874
H12	-1.481	-2.195	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4676	2.4754	3.8662	1.3493	1.2049	2.1474	2.6843	4.1218	4.4868	4.4868	1.8593
C2	1.4676		1.3301	2.4961	2.3642	2.3623	1.0822	2.0762	2.6549	3.2099	3.2099	3.1663
C3	2.4754	1.3301		1.4847	2.7722	3.5720	2.1105	1.0846	2.1455	2.1296	2.1296	3.7228
C4	3.8662	2.4961	1.4847		4.2553	4.8581	2.7637	2.1996	1.0885	1.0926	1.0926	5.2075
O5	1.3493	2.3642	2.7722	4.2553		2.2349	3.3117	2.4168	4.8048	4.7320	4.7320	0.9640
O6	1.2049	2.3623	3.5720	4.8581	2.2349		2.5787	3.8848	4.9187	5.5103	5.5103	2.2516
H7	2.1474	1.0822	2.1105	2.7637	3.3117	2.5787		3.0560	2.4700	3.5267	3.5267	3.9956
H8	2.6843	2.0762	1.0846	2.1996	2.4168	3.8848	3.0560		3.0967	2.5528	2.5528	3.3662
H9	4.1218	2.6549	2.1455	1.0885	4.8048	4.9187	2.4700	3.0967		1.7714	1.7714	5.7107
H10	4.4868	3.2099	2.1296	1.0926	4.7320	5.5103	3.5267	2.5528	1.7714		1.7488	5.6809
H11	4.4868	3.2099	2.1296	1.0926	4.7320	5.5103	3.5267	2.5528	1.7714	1.7488		5.6809
H12	1.8593	3.1663	3.7228	5.2075	0.9640	2.2516	3.9956	3.3662	5.7107	5.6809	5.6809

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.384	C1	C2	H7	113.888
C1	O5	H12	105.774	C2	C1	O5	114.062
C2	C1	O6	123.947	C2	C3	C4	124.852
C2	C3	H8	118.242	C3	C2	H7	121.727
C3	C4	H9	112.057	C3	C4	H10	110.516
C3	C4	H11	110.516	C4	C3	H8	116.905
O5	C1	O6	121.991	H9	C4	H10	108.616
H9	C4	H11	108.616	H10	C4	H11	106.325

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

using model chemistry: mPW1PW91/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	0.311
2	C	-0.188
3	C	-0.071
4	C	-0.222
5	O	-0.246
6	O	-0.328
7	H	0.124
8	H	0.128
9	H	0.092
10	H	0.098
11	H	0.098
12	H	0.205

	x	y	z	Total
	2.780	-0.346	0.000	2.801
CHELPG
AIM
ESP

	x	y	z
x	11.691	0.991	0.000
y	0.991	7.790	0.000
z	0.000	0.000	5.043

<r²>	198.397
(<r²>)^1/2	14.085

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

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

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