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	hartrees
Energy at 0K	-306.407595
Energy at 298.15K	-306.414079
HF Energy	-306.407595
Nuclear repulsion energy	220.178807

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3859	3676	94.34
2	A'	3228	3075	3.82
3	A'	3198	3047	4.76
4	A'	3161	3011	12.33
5	A'	3061	2915	16.19
6	A'	1844	1757	523.26
7	A'	1744	1661	26.06
8	A'	1488	1417	19.11
9	A'	1415	1348	33.48
10	A'	1403	1336	110.39
11	A'	1342	1278	4.08
12	A'	1302	1240	5.86
13	A'	1215	1158	204.52
14	A'	1128	1075	27.14
15	A'	985	938	12.18
16	A'	895	853	22.81
17	A'	634	604	56.38
18	A'	505	481	3.25
19	A'	389	370	3.49
20	A'	193	183	1.17
21	A"	3129	2980	10.15
22	A"	1483	1412	11.04
23	A"	1074	1023	2.68
24	A"	1003	956	44.09
25	A"	867	826	16.53
26	A"	702	668	40.80
27	A"	572	545	90.04
28	A"	185	176	1.05
29	A"	166	158	0.02
30	A"	31	30	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	-1.091	-0.381	0.000
C2	0.000	0.610	0.000
C3	1.298	0.293	0.000
C4	2.411	1.290	0.000
O5	-0.680	-1.671	0.000
O6	-2.270	-0.099	0.000
H7	-0.336	1.642	0.000
H8	1.576	-0.759	0.000
H9	2.037	2.317	0.000
H10	3.049	1.151	0.880
H11	3.049	1.151	-0.880
H12	-1.481	-2.214	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4738	2.4830	3.8806	1.3547	1.2121	2.1597	2.6943	4.1313	4.5011	4.5011	1.8739
C2	1.4738		1.3365	2.5051	2.3803	2.3783	1.0859	2.0876	2.6582	3.2189	3.2189	3.1884
C3	2.4830	1.3365		1.4942	2.7878	3.5901	2.1193	1.0881	2.1551	2.1384	2.1384	3.7429
C4	3.8806	2.5051	1.4942		4.2808	4.8830	2.7690	2.2131	1.0929	1.0954	1.0954	5.2371
O5	1.3547	2.3803	2.7878	4.2808		2.2366	3.3316	2.4335	4.8263	4.7581	4.7581	0.9676
O6	1.2121	2.3783	3.5901	4.8830	2.2366		2.6028	3.9027	4.9388	5.5342	5.5342	2.2572
H7	2.1597	1.0859	2.1193	2.7690	3.3316	2.6028		3.0697	2.4669	3.5313	3.5313	4.0227
H8	2.6943	2.0876	1.0881	2.2131	2.4335	3.9027	3.0697		3.1110	2.5669	2.5669	3.3858
H9	4.1313	2.6582	2.1551	1.0929	4.8263	4.9388	2.4669	3.1110		1.7772	1.7772	5.7367
H10	4.5011	3.2189	2.1384	1.0954	4.7581	5.5342	3.5313	2.5669	1.7772		1.7590	5.7108
H11	4.5011	3.2189	2.1384	1.0954	4.7581	5.5342	3.5313	2.5669	1.7772	1.7590		5.7108
H12	1.8739	3.1884	3.7429	5.2371	0.9676	2.2572	4.0227	3.3858	5.7367	5.7108	5.7108

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.065	C1	C2	H7	114.215
C1	O5	H12	106.397	C2	C1	O5	114.536
C2	C1	O6	124.329	C2	C3	C4	124.404
C2	C3	H8	118.503	C3	C2	H7	121.721
C3	C4	H9	111.883	C3	C4	H10	110.384
C3	C4	H11	110.384	C4	C3	H8	117.093
O5	C1	O6	121.135	H9	C4	H10	108.610
H9	C4	H11	108.610	H10	C4	H11	106.813

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

using model chemistry: wB97X-D/cc-pVDZ

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	0.349
2	C	0.029
3	C	0.073
4	C	-0.722
5	O	-0.514
6	O	-0.488
7	H	0.172
8	H	0.183
9	H	0.172
10	H	0.179
11	H	0.179
12	H	0.390

	x	y	z	Total
	2.951	-0.371	0.000	2.974
CHELPG
AIM
ESP

	x	y	z
x	11.916	0.664	0.000
y	0.664	7.672	0.000
z	0.000	0.000	5.356

<r²>	200.238
(<r²>)^1/2	14.151

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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