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	hartrees
Energy at 0K	-117.917957
Energy at 298.15K
HF Energy	-117.917957
Nuclear repulsion energy	71.026779

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'	3235	3235	15.80	64.46	0.59	0.74
2	A'	3157	3157	12.41	137.33	0.14	0.25
3	A'	3144	3144	18.85	48.02	0.15	0.26
4	A'	3125	3125	8.88	84.25	0.71	0.83
5	A'	3040	3040	21.96	192.77	0.02	0.04
6	A'	1738	1738	16.21	27.90	0.09	0.16
7	A'	1499	1499	16.79	4.11	0.60	0.75
8	A'	1457	1457	0.81	18.79	0.51	0.68
9	A'	1413	1413	2.59	1.98	0.73	0.84
10	A'	1338	1338	0.04	18.56	0.32	0.48
11	A'	1201	1201	0.31	1.30	0.68	0.81
12	A'	955	955	3.55	0.12	0.68	0.81
13	A'	936	936	3.55	6.47	0.08	0.15
14	A'	436	436	1.07	1.89	0.41	0.58
15	A"	3099	3099	16.43	81.16	0.75	0.86
16	A"	1484	1484	7.60	5.10	0.75	0.86
17	A"	1082	1082	2.67	1.28	0.75	0.86
18	A"	1038	1038	9.92	0.43	0.75	0.86
19	A"	961	961	47.84	1.99	0.75	0.86
20	A"	596	596	12.87	2.87	0.75	0.86
21	A"	201	201	0.47	0.93	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.131	-0.504	0.000
C2	0.000	0.473	0.000
C3	1.283	0.151	0.000
H4	1.606	-0.884	0.000
H5	2.056	0.907	0.000
H6	-0.275	1.523	0.000
H7	-0.769	-1.532	0.000
H8	-1.766	-0.364	0.876
H9	-1.766	-0.364	-0.876

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.4947	2.5017	2.7626	3.4856	2.2006	1.0892	1.0915	1.0915
C2	1.4947		1.3233	2.1021	2.1013	1.0855	2.1468	2.1422	2.1422
C3	2.5017	1.3233		1.0836	1.0814	2.0766	2.6535	3.2148	3.2148
H4	2.7626	2.1021	1.0836		1.8471	3.0545	2.4609	3.5225	3.5225
H5	3.4856	2.1013	1.0814	1.8471		2.4109	3.7318	4.1225	4.1225
H6	2.2006	1.0855	2.0766	3.0545	2.4109		3.0942	2.5600	2.5600
H7	1.0892	2.1468	2.6535	2.4609	3.7318	3.0942		1.7681	1.7681
H8	1.0915	2.1422	3.2148	3.5225	4.1225	2.5600	1.7681		1.7527
H9	1.0915	2.1422	3.2148	3.5225	4.1225	2.5600	1.7681	1.7527

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.071	C1	C2	H6	116.153
C2	C1	H7	111.403	C2	C1	H8	110.887
C2	C1	H9	110.887	C2	C3	H4	121.387
C2	C3	H5	121.493	C3	C2	H6	118.777
H4	C3	H5	117.121	H7	C1	H8	108.346
H7	C1	H9	108.346	H8	C1	H9	106.807

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: wB97X-D/cc-pVQZ

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	0.013
2	C	-0.083
3	C	-0.070
4	H	0.013
5	H	0.044
6	H	0.050
7	H	0.008
8	H	0.012
9	H	0.012

	x	y	z	Total
	-0.412	-0.045	0.000	0.415
CHELPG
AIM
ESP

	x	y	z
x	7.453	0.020	0.000
y	0.020	5.296	0.000
z	0.000	0.000	4.290

<r²>	54.775
(<r²>)^1/2	7.401

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: wB97X-D/cc-pVQZ

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)