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	hartrees
Energy at 0K	-117.068726
Energy at 298.15K
HF Energy	-116.975731
Nuclear repulsion energy	70.528649

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3254	3098	20.02	55.36	0.61	0.76
2	A'	3178	3026	7.91	118.39	0.15	0.26
3	A'	3169	3017	19.51	22.75	0.28	0.44
4	A'	3139	2988	9.29	71.43	0.74	0.85
5	A'	3064	2917	18.32	118.53	0.03	0.05
6	A'	1719	1637	5.57	5.40	0.09	0.17
7	A'	1582	1506	12.38	19.71	0.72	0.84
8	A'	1520	1447	0.27	19.88	0.56	0.72
9	A'	1482	1411	5.16	11.93	0.60	0.75
10	A'	1381	1315	0.10	16.83	0.50	0.66
11	A'	1232	1173	1.20	4.45	0.75	0.85
12	A'	1004	956	4.56	0.31	0.64	0.78
13	A'	916	872	1.74	4.88	0.20	0.34
14	A'	442	421	0.77	1.25	0.40	0.57
15	A"	3114	2964	21.28	85.90	0.75	0.86
16	A"	1571	1496	8.12	20.76	0.75	0.86
17	A"	1125	1071	0.08	0.62	0.75	0.86
18	A"	1054	1003	14.43	0.47	0.75	0.86
19	A"	971	924	51.25	0.49	0.75	0.86
20	A"	600	571	14.34	15.19	0.75	0.86
21	A"	196	186	0.52	2.41	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.141	-0.510	0.000
C2	0.000	0.483	0.000
C3	1.292	0.151	0.000
H4	1.612	-0.886	0.000
H5	2.076	0.899	0.000
H6	-0.284	1.532	0.000
H7	-0.762	-1.536	0.000
H8	-1.775	-0.375	0.883
H9	-1.775	-0.375	-0.883

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5129	2.5216	2.7787	3.5123	2.2150	1.0933	1.0956	1.0956
C2	1.5129		1.3343	2.1150	2.1173	1.0871	2.1579	2.1603	2.1603
C3	2.5216	1.3343		1.0851	1.0835	2.0962	2.6580	3.2349	3.2349
H4	2.7787	2.1150	1.0851		1.8443	3.0732	2.4615	3.5375	3.5375
H5	3.5123	2.1173	1.0835	1.8443		2.4439	3.7394	4.1513	4.1513
H6	2.2150	1.0871	2.0962	3.0732	2.4439		3.1051	2.5767	2.5767
H7	1.0933	2.1579	2.6580	2.4615	3.7394	3.1051		1.7760	1.7760
H8	1.0956	2.1603	3.2349	3.5375	4.1513	2.5767	1.7760		1.7665
H9	1.0956	2.1603	3.2349	3.5375	4.1513	2.5767	1.7760	1.7665

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.543	C1	C2	H6	115.878
C2	C1	H7	110.757	C2	C1	H8	110.808
C2	C1	H9	110.808	C2	C3	H4	121.557
C2	C3	H5	121.921	C3	C2	H6	119.579
H4	C3	H5	116.522	H7	C1	H8	108.453
H7	C1	H9	108.453	H8	C1	H9	107.451

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: B2PLYP=FULL/3-21G

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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All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: B2PLYP=FULL/3-21G

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)