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	hartrees
Energy at 0K	-117.598515
Energy at 298.15K	-117.604228
HF Energy	-117.117926
Nuclear repulsion energy	71.204932

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3321	3321	13.94
2	A'	3244	3244	8.38
3	A'	3230	3230	16.06
4	A'	3205	3205	10.92
5	A'	3120	3120	21.51
6	A'	1788	1788	13.51
7	A'	1556	1556	13.91
8	A'	1510	1510	1.14
9	A'	1467	1467	1.24
10	A'	1374	1374	0.10
11	A'	1238	1238	0.17
12	A'	978	978	3.31
13	A'	962	962	1.89
14	A'	434	434	0.99
15	A"	3180	3180	16.90
16	A"	1543	1543	6.52
17	A"	1121	1121	4.02
18	A"	1068	1068	10.96
19	A"	999	999	47.43
20	A"	613	613	11.74
21	A"	210	210	0.41

Atom	x (Å)	y (Å)	z (Å)
C1	-1.130	-0.504	0.000
C2	0.000	0.474	0.000
C3	1.281	0.149	0.000
H4	1.599	-0.880	0.000
H5	2.051	0.900	0.000
H6	-0.271	1.519	0.000
H7	-0.765	-1.524	0.000
H8	-1.760	-0.365	0.874
H9	-1.760	-0.365	-0.874

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.4945	2.4979	2.7550	3.4772	2.1976	1.0839	1.0861	1.0861
C2	1.4945		1.3217	2.0957	2.0949	1.0794	2.1399	2.1370	2.1370
C3	2.4979	1.3217		1.0774	1.0756	2.0704	2.6430	3.2059	3.2059
H4	2.7550	2.0957	1.0774		1.8368	3.0423	2.4500	3.5092	3.5092
H5	3.4772	2.0949	1.0756	1.8368		2.4036	3.7158	4.1100	4.1100
H6	2.1976	1.0794	2.0704	3.0423	2.4036		3.0831	2.5556	2.5556
H7	1.0839	2.1399	2.6430	2.4500	3.7158	3.0831		1.7600	1.7600
H8	1.0861	2.1370	3.2059	3.5092	4.1100	2.5556	1.7600		1.7471
H9	1.0861	2.1370	3.2059	3.5092	4.1100	2.5556	1.7600	1.7471

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.881	C1	C2	H6	116.320
C2	C1	H7	111.183	C2	C1	H8	110.819
C2	C1	H9	110.819	C2	C3	H4	121.412
C2	C3	H5	121.479	C3	C2	H6	118.799
H4	C3	H5	117.110	H7	C1	H8	108.398
H7	C1	H9	108.398	H8	C1	H9	107.084

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: CID/aug-cc-pVTZ

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: CID/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)