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	hartrees
Energy at 0K	-117.887657
Energy at 298.15K
HF Energy	-117.887657
Nuclear repulsion energy	70.646863

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'	3257	3121	16.09	65.31	0.62	0.76
2	A'	3172	3039	15.14	130.88	0.13	0.24
3	A'	3159	3027	17.83	59.00	0.13	0.23
4	A'	3141	3010	7.59	87.47	0.70	0.82
5	A'	3044	2917	23.90	212.25	0.03	0.05
6	A'	1731	1659	17.57	41.86	0.05	0.10
7	A'	1470	1409	16.15	2.09	0.58	0.73
8	A'	1437	1377	0.92	21.32	0.45	0.62
9	A'	1383	1325	2.39	2.17	0.75	0.86
10	A'	1323	1268	0.06	20.04	0.28	0.44
11	A'	1189	1139	0.29	0.91	0.42	0.59
12	A'	942	903	3.75	7.24	0.05	0.09
13	A'	936	897	3.48	0.18	0.65	0.79
14	A'	423	405	1.10	2.08	0.36	0.53
15	A"	3109	2979	16.10	83.95	0.75	0.86
16	A"	1452	1392	7.56	4.07	0.75	0.86
17	A"	1058	1014	4.16	1.09	0.75	0.86
18	A"	1018	975	10.92	0.54	0.75	0.86
19	A"	951	911	47.77	2.92	0.75	0.86
20	A"	589	564	12.94	1.24	0.75	0.86
21	A"	205	196	0.52	0.53	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.139	-0.496	0.000
C2	0.000	0.472	0.000
C3	1.292	0.141	0.000
H4	1.613	-0.902	0.000
H5	2.074	0.900	0.000
H6	-0.268	1.533	0.000
H7	-0.783	-1.534	0.000
H8	-1.779	-0.350	0.882
H9	-1.779	-0.350	-0.882

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.4949	2.5132	2.7813	3.5028	2.2079	1.0967	1.0996	1.0996
C2	1.4949		1.3341	2.1190	2.1176	1.0939	2.1530	2.1490	2.1490
C3	2.5132	1.3341		1.0912	1.0892	2.0910	2.6663	3.2328	3.2328
H4	2.7813	2.1190	1.0912		1.8597	3.0769	2.4772	3.5477	3.5477
H5	3.5028	2.1176	1.0892	1.8597		2.4264	3.7523	4.1453	4.1453
H6	2.2079	1.0939	2.0910	3.0769	2.4264		3.1092	2.5699	2.5699
H7	1.0967	2.1530	2.6663	2.4772	3.7523	3.1092		1.7809	1.7809
H8	1.0996	2.1490	3.2328	3.5477	4.1453	2.5699	1.7809		1.7639
H9	1.0996	2.1490	3.2328	3.5477	4.1453	2.5699	1.7809	1.7639

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.240	C1	C2	H6	116.189
C2	C1	H7	111.432	C2	C1	H8	110.931
C2	C1	H9	110.931	C2	C3	H4	121.456
C2	C3	H5	121.487	C3	C2	H6	118.570
H4	C3	H5	117.058	H7	C1	H8	108.358
H7	C1	H9	108.358	H8	C1	H9	106.659

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: mPW1PW91/aug-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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Number	Element	Mulliken
1	C	0.245
2	C	0.833
3	C	0.453
4	H	-0.402
5	H	-0.362
6	H	-0.496
7	H	-0.199
8	H	-0.036
9	H	-0.036

	x	y	z	Total
	-0.429	-0.055	0.000	0.432
CHELPG
AIM
ESP

	x	y	z
x	7.729	0.059	0.000
y	0.059	5.538	0.000
z	0.000	0.000	4.794

<r²>	55.302
(<r²>)^1/2	7.437

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)