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	hartrees
Energy at 0K	-116.256513
Energy at 298.15K
HF Energy	-116.196240
Nuclear repulsion energy	69.977420

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'	3589	3589	0.25	32.14	0.72	0.84
2	A'	3528	3528	1.04	21.35	0.66	0.79
3	A'	3482	3482	2.77	55.98	0.32	0.48
4	A'	3434	3434	11.94	26.76	0.14	0.25
5	A'	3341	3341	1.56	51.23	0.02	0.04
6	A'	1861	1861	1.91	5.32	0.26	0.41
7	A'	1705	1705	4.22	17.70	0.72	0.84
8	A'	1609	1609	1.25	13.08	0.57	0.73
9	A'	1580	1580	1.64	7.17	0.74	0.85
10	A'	1427	1427	1.33	16.78	0.59	0.74
11	A'	1290	1290	1.38	5.98	0.72	0.84
12	A'	1031	1031	3.62	0.57	0.32	0.49
13	A'	998	998	0.23	5.06	0.30	0.46
14	A'	437	437	0.49	0.97	0.46	0.63
15	A"	3498	3498	1.11	40.09	0.75	0.86
16	A"	1699	1699	3.24	14.15	0.75	0.86
17	A"	1174	1174	0.31	0.11	0.75	0.86
18	A"	1126	1126	5.60	0.20	0.75	0.86
19	A"	1002	1002	16.44	0.11	0.75	0.86
20	A"	618	618	4.83	7.09	0.75	0.86
21	A"	175	175	0.15	1.15	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.147	-0.527	0.000
C2	0.000	0.488	0.000
C3	1.299	0.163	0.000
H4	1.633	-0.880	0.000
H5	2.084	0.926	0.000
H6	-0.298	1.546	0.000
H7	-0.759	-1.556	0.000
H8	-1.785	-0.392	0.889
H9	-1.785	-0.392	-0.889

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5314	2.5410	2.8018	3.5427	2.2399	1.0994	1.1022	1.1022
C2	1.5314		1.3386	2.1300	2.1297	1.0994	2.1801	2.1795	2.1795
C3	2.5410	1.3386		1.0955	1.0951	2.1125	2.6814	3.2567	3.2567
H4	2.8018	2.1300	1.0955		1.8620	3.1007	2.4854	3.5645	3.5645
H5	3.5427	2.1297	1.0951	1.8620		2.4616	3.7743	4.1829	4.1829
H6	2.2399	1.0994	2.1125	3.1007	2.4616		3.1358	2.5995	2.5995
H7	1.0994	2.1801	2.6814	2.4854	3.7743	3.1358		1.7873	1.7873
H8	1.1022	2.1795	3.2567	3.5645	4.1829	2.5995	1.7873		1.7776
H9	1.1022	2.1795	3.2567	3.5645	4.1829	2.5995	1.7873	1.7776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.459	C1	C2	H6	115.761
C2	C1	H7	110.861	C2	C1	H8	110.647
C2	C1	H9	110.647	C2	C3	H4	121.783
C2	C3	H5	121.789	C3	C2	H6	119.780
H4	C3	H5	116.428	H7	C1	H8	108.547
H7	C1	H9	108.547	H8	C1	H9	107.487

All results from a given calculation for CH₂CHCH₃ (Propene)

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

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/STO-3G

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)