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	hartrees
Energy at 0K	-117.560544
Energy at 298.15K
HF Energy	-117.085955
Nuclear repulsion energy	70.110897

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3251	3251	17.79
2	A'	3170	3170	12.68
3	A'	3153	3153	15.03
4	A'	3124	3124	15.86
5	A'	3033	3033	24.41
6	A'	1724	1724	9.61
7	A'	1492	1492	11.11
8	A'	1456	1456	0.59
9	A'	1404	1404	0.95
10	A'	1325	1325	0.29
11	A'	1193	1193	0.18
12	A'	940	940	3.95
13	A'	937	937	0.36
14	A'	421	421	0.87
15	A"	3101	3101	20.28
16	A"	1473	1473	5.54
17	A"	1068	1068	5.02
18	A"	1017	1017	9.84
19	A"	955	955	42.02
20	A"	582	582	10.56
21	A"	198	198	0.38

Atom	x (Å)	y (Å)	z (Å)
C1	-1.149	-0.499	0.000
C2	0.000	0.482	0.000
C3	1.302	0.138	0.000
H4	1.615	-0.912	0.000
H5	2.092	0.894	0.000
H6	-0.266	1.547	0.000
H7	-0.784	-1.539	0.000
H8	-1.789	-0.355	0.888
H9	-1.789	-0.355	-0.888

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5112	2.5329	2.7949	3.5281	2.2290	1.1022	1.1042	1.1042
C2	1.5112		1.3473	2.1340	2.1324	1.0975	2.1683	2.1660	2.1660
C3	2.5329	1.3473		1.0956	1.0935	2.1085	2.6768	3.2543	3.2543
H4	2.7949	2.1340	1.0956		1.8682	3.0962	2.4797	3.5621	3.5621
H5	3.5281	2.1324	1.0935	1.8682		2.4468	3.7674	4.1732	4.1732
H6	2.2290	1.0975	2.1085	3.0962	2.4468		3.1296	2.5940	2.5940
H7	1.1022	2.1683	2.6768	2.4797	3.7674	3.1296		1.7892	1.7892
H8	1.1042	2.1660	3.2543	3.5621	4.1732	2.5940	1.7892		1.7763
H9	1.1042	2.1660	3.2543	3.5621	4.1732	2.5940	1.7892	1.7763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.672	C1	C2	H6	116.497
C2	C1	H7	111.163	C2	C1	H8	110.858
C2	C1	H9	110.858	C2	C3	H4	121.405
C2	C3	H5	121.423	C3	C2	H6	118.831
H4	C3	H5	117.172	H7	C1	H8	108.367
H7	C1	H9	108.367	H8	C1	H9	107.085

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: CCD/daug-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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All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: CCD/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)