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	hartrees
Energy at 0K	-117.645049
Energy at 298.15K	-117.639985
HF Energy	-117.069750
Nuclear repulsion energy	70.971021

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'	3392	3392	28.01	64.19	0.62	0.77
2	A'	3320	3320	8.91	148.68	0.18	0.30
3	A'	3305	3305	33.21	19.55	0.42	0.59
4	A'	3264	3264	20.43	75.21	0.74	0.85
5	A'	3179	3179	35.49	138.13	0.04	0.07
6	A'	1876	1876	10.30	23.50	0.15	0.26
7	A'	1630	1630	9.51	14.64	0.72	0.84
8	A'	1582	1582	1.17	22.77	0.58	0.73
9	A'	1540	1540	0.90	5.17	0.71	0.83
10	A'	1433	1433	0.25	23.66	0.41	0.58
11	A'	1288	1288	0.22	3.85	0.74	0.85
12	A'	1019	1019	2.78	0.24	0.60	0.75
13	A'	981	981	1.44	9.00	0.19	0.32
14	A'	452	452	1.02	1.59	0.43	0.60
15	A"	3232	3232	38.58	101.39	0.75	0.86
16	A"	1616	1616	5.19	15.61	0.75	0.86
17	A"	1177	1177	3.38	1.34	0.75	0.86
18	A"	1122	1122	8.30	0.57	0.75	0.86
19	A"	1053	1053	47.30	1.73	0.75	0.86
20	A"	636	636	9.93	12.49	0.75	0.86
21	A"	213	213	0.22	2.32	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.132	-0.517	0.000
C2	0.000	0.474	0.000
C3	1.284	0.164	0.000
H4	1.623	-0.861	0.000
H5	2.049	0.924	0.000
H6	-0.286	1.517	0.000
H7	-0.764	-1.540	0.000
H8	-1.766	-0.384	0.876
H9	-1.766	-0.384	-0.876

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5046	2.5097	2.7757	3.4919	2.2034	1.0869	1.0896	1.0896
C2	1.5046		1.3204	2.1011	2.0976	1.0816	2.1538	2.1504	2.1504
C3	2.5097	1.3204		1.0797	1.0782	2.0719	2.6637	3.2204	3.2204
H4	2.7757	2.1011	1.0797		1.8349	3.0490	2.4809	3.5326	3.5326
H5	3.4919	2.0976	1.0782	1.8349		2.4086	3.7389	4.1273	4.1273
H6	2.2034	1.0816	2.0719	3.0490	2.4086		3.0942	2.5643	2.5643
H7	1.0869	2.1538	2.6637	2.4809	3.7389	3.0942		1.7629	1.7629
H8	1.0896	2.1504	3.2204	3.5326	4.1273	2.5643	1.7629		1.7513
H9	1.0896	2.1504	3.2204	3.5326	4.1273	2.5643	1.7629	1.7513

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.217	C1	C2	H6	115.901
C2	C1	H7	111.413	C2	C1	H8	110.963
C2	C1	H9	110.963	C2	C3	H4	121.864
C2	C3	H5	121.641	C3	C2	H6	118.882
H4	C3	H5	116.495	H7	C1	H8	108.187
H7	C1	H9	108.187	H8	C1	H9	106.959

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)