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	hartrees
Energy at 0K	-306.364479
Energy at 298.15K	-306.371132
HF Energy	-306.364479
Nuclear repulsion energy	219.943913

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3734	3572	68.17
2	A'	3217	3077	5.44
3	A'	3194	3056	5.03
4	A'	3148	3012	12.06
5	A'	3047	2915	14.69
6	A'	1842	1762	382.79
7	A'	1734	1659	27.46
8	A'	1507	1442	16.58
9	A'	1432	1370	10.21
10	A'	1408	1347	97.12
11	A'	1342	1284	2.96
12	A'	1308	1251	5.91
13	A'	1219	1166	219.15
14	A'	1133	1084	27.84
15	A'	986	943	14.85
16	A'	893	854	19.93
17	A'	627	600	56.22
18	A'	501	479	3.71
19	A'	384	367	3.31
20	A'	190	182	1.03
21	A"	3104	2970	12.61
22	A"	1500	1435	9.35
23	A"	1080	1033	0.98
24	A"	1018	974	33.90
25	A"	864	827	13.90
26	A"	705	674	56.79
27	A"	593	568	75.11
28	A"	211	201	0.16
29	A"	192	184	0.59
30	A"	103	98	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	-1.099	-0.375	0.000
C2	0.000	0.606	0.000
C3	1.300	0.285	0.000
C4	2.421	1.271	0.000
O5	-0.682	-1.665	0.000
O6	-2.276	-0.079	0.000
H7	-0.333	1.640	0.000
H8	1.574	-0.769	0.000
H9	2.060	2.304	0.000
H10	3.063	1.127	0.879
H11	3.063	1.127	-0.879
H12	-1.497	-2.197	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4724	2.4879	3.8849	1.3564	1.2141	2.1556	2.7016	4.1411	4.5105	4.5105	1.8657
C2	1.4724		1.3391	2.5104	2.3712	2.3769	1.0870	2.0899	2.6694	3.2288	3.2288	3.1775
C3	2.4879	1.3391		1.4922	2.7810	3.5949	2.1222	1.0893	2.1565	2.1419	2.1419	3.7397
C4	3.8849	2.5104	1.4922		4.2716	4.8869	2.7784	2.2085	1.0941	1.0981	1.0981	5.2319
O5	1.3564	2.3712	2.7810	4.2716		2.2492	3.3242	2.4274	4.8239	4.7531	4.7531	0.9730
O6	1.2141	2.3769	3.5949	4.8869	2.2492		2.5947	3.9116	4.9474	5.5435	5.5435	2.2574
H7	2.1556	1.0870	2.1222	2.7784	3.3242	2.5947		3.0728	2.4830	3.5450	3.5450	4.0103
H8	2.7016	2.0899	1.0893	2.2085	2.4274	3.9116	3.0728		3.1108	2.5659	2.5659	3.3865
H9	4.1411	2.6694	2.1565	1.0941	4.8239	4.9474	2.4830	3.1108		1.7785	1.7785	5.7364
H10	4.5105	3.2288	2.1419	1.0981	4.7531	5.5435	3.5450	2.5659	1.7785		1.7583	5.7106
H11	4.5105	3.2288	2.1419	1.0981	4.7531	5.5435	3.5450	2.5659	1.7785	1.7583		5.7106
H12	1.8657	3.1775	3.7397	5.2319	0.9730	2.2574	4.0103	3.3865	5.7364	5.7106	5.7106

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.415	C1	C2	H7	113.909
C1	O5	H12	105.248	C2	C1	O5	113.850
C2	C1	O6	124.160	C2	C3	C4	124.828
C2	C3	H8	118.401	C3	C2	H7	121.677
C3	C4	H9	112.070	C3	C4	H10	110.648
C3	C4	H11	110.648	C4	C3	H8	116.771
O5	C1	O6	121.991	H9	C4	H10	108.445
H9	C4	H11	108.445	H10	C4	H11	106.383

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

using model chemistry: B3PW91/6-31G*

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	0.581
2	C	-0.217
3	C	-0.092
4	C	-0.567
5	O	-0.597
6	O	-0.486
7	H	0.183
8	H	0.196
9	H	0.189
10	H	0.194
11	H	0.194
12	H	0.422

	x	y	z	Total
	2.615	-0.398	0.000	2.645
CHELPG
AIM
ESP

	x	y	z
x	10.885	0.873	0.000
y	0.873	6.997	0.000
z	0.000	0.000	3.837

<r²>	199.871
(<r²>)^1/2	14.138

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

using model chemistry: B3PW91/6-31G*

States and conformations

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