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	hartrees
Energy at 0K	-117.660515
Energy at 298.15K	-117.666147
HF Energy	-117.114712
Nuclear repulsion energy	70.788056

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3242	3242	14.65
2	A'	3162	3162	9.52
3	A'	3149	3149	16.86
4	A'	3124	3124	11.33
5	A'	3040	3040	21.60
6	A'	1722	1722	11.82
7	A'	1515	1515	12.76
8	A'	1470	1470	1.07
9	A'	1427	1427	1.17
10	A'	1337	1337	0.11
11	A'	1206	1206	0.18
12	A'	954	954	2.99
13	A'	939	939	1.75
14	A'	425	425	0.88
15	A"	3101	3101	17.19
16	A"	1502	1502	5.97
17	A"	1082	1082	3.50
18	A"	1030	1030	12.49
19	A"	949	949	41.68
20	A"	592	592	11.06
21	A"	205	205	0.40

Atom	x (Å)	y (Å)	z (Å)
C1	-1.138	-0.501	0.000
C2	0.000	0.478	0.000
C3	1.290	0.143	0.000
H4	1.603	-0.895	0.000
H5	2.069	0.893	0.000
H6	-0.269	1.530	0.000
H7	-0.773	-1.528	0.000
H8	-1.771	-0.361	0.878
H9	-1.771	-0.361	-0.878

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5008	2.5112	2.7684	3.4964	2.2091	1.0901	1.0920	1.0920
C2	1.5008		1.3326	2.1101	2.1102	1.0859	2.1502	2.1476	2.1476
C3	2.5112	1.3326		1.0836	1.0817	2.0865	2.6549	3.2240	3.2240
H4	2.7684	2.1101	1.0836		1.8474	3.0629	2.4590	3.5269	3.5269
H5	3.4964	2.1102	1.0817	1.8474		2.4230	3.7338	4.1341	4.1341
H6	2.2091	1.0859	2.0865	3.0629	2.4230		3.0998	2.5699	2.5699
H7	1.0901	2.1502	2.6549	2.4590	3.7338	3.0998		1.7693	1.7693
H8	1.0920	2.1476	3.2240	3.5269	4.1341	2.5699	1.7693		1.7566
H9	1.0920	2.1476	3.2240	3.5269	4.1341	2.5699	1.7693	1.7566

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.717	C1	C2	H6	116.385
C2	C1	H7	111.189	C2	C1	H8	110.862
C2	C1	H9	110.862	C2	C3	H4	121.358
C2	C3	H5	121.521	C3	C2	H6	118.898
H4	C3	H5	117.122	H7	C1	H8	108.349
H7	C1	H9	108.349	H8	C1	H9	107.086

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: QCISD/6-311+G(3df,2pd)

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: QCISD/6-311+G(3df,2pd)

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)