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	hartrees
Energy at 0K	-116.456717
Energy at 298.15K
HF Energy	-116.456717
Nuclear repulsion energy	70.201863

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'	3588	3588	0.02	31.89	0.72	0.84
2	A'	3525	3525	0.44	20.88	0.64	0.78
3	A'	3483	3483	2.46	57.10	0.32	0.48
4	A'	3433	3433	18.22	24.95	0.14	0.25
5	A'	3338	3338	0.73	53.26	0.02	0.04
6	A'	1904	1904	2.80	6.69	0.08	0.16
7	A'	1691	1691	6.05	18.05	0.72	0.84
8	A'	1604	1604	1.69	15.27	0.57	0.73
9	A'	1573	1573	0.52	7.32	0.75	0.86
10	A'	1430	1430	0.99	17.40	0.58	0.74
11	A'	1289	1289	1.70	5.84	0.72	0.84
12	A'	1032	1032	4.83	0.60	0.32	0.49
13	A'	1002	1002	0.34	4.86	0.30	0.46
14	A'	447	447	0.64	1.04	0.47	0.64
15	A"	3493	3493	0.30	40.97	0.75	0.86
16	A"	1683	1683	4.50	14.02	0.75	0.86
17	A"	1171	1171	0.39	0.11	0.75	0.86
18	A"	1127	1127	6.68	0.26	0.75	0.86
19	A"	1021	1021	19.78	0.18	0.75	0.86
20	A"	622	622	6.01	7.00	0.75	0.86
21	A"	171	171	0.19	1.17	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.141	-0.528	0.000
C2	0.000	0.485	0.000
C3	1.292	0.167	0.000
H4	1.631	-0.874	0.000
H5	2.075	0.932	0.000
H6	-0.304	1.540	0.000
H7	-0.754	-1.556	0.000
H8	-1.778	-0.393	0.888
H9	-1.778	-0.393	-0.888

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5261	2.5310	2.7937	3.5320	2.2317	1.0982	1.1013	1.1013
C2	1.5261		1.3309	2.1228	2.1223	1.0985	2.1757	2.1726	2.1726
C3	2.5310	1.3309		1.0947	1.0942	2.1060	2.6751	3.2449	3.2449
H4	2.7937	2.1228	1.0947		1.8597	3.0942	2.4806	3.5556	3.5556
H5	3.5320	2.1223	1.0942	1.8597		2.4555	3.7672	4.1698	4.1698
H6	2.2317	1.0985	2.1060	3.0942	2.4555		3.1289	2.5879	2.5879
H7	1.0982	2.1757	2.6751	2.4806	3.7672	3.1289		1.7864	1.7864
H8	1.1013	2.1726	3.2449	3.5556	4.1698	2.5879	1.7864		1.7764
H9	1.1013	2.1726	3.2449	3.5556	4.1698	2.5879	1.7864	1.7764

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.589	C1	C2	H6	115.518
C2	C1	H7	110.946	C2	C1	H8	110.521
C2	C1	H9	110.521	C2	C3	H4	121.834
C2	C3	H5	121.826	C3	C2	H6	119.893
H4	C3	H5	116.340	H7	C1	H8	108.621
H7	C1	H9	108.621	H8	C1	H9	107.513

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: wB97X-D/STO-3G

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	-0.227
2	C	-0.069
3	C	-0.169
4	H	0.073
5	H	0.075
6	H	0.073
7	H	0.080
8	H	0.082
9	H	0.082

	x	y	z	Total
	-0.267	-0.043	0.000	0.270
CHELPG
AIM
ESP

	x	y	z
x	3.816	-0.087	0.000
y	-0.087	2.391	0.000
z	0.000	0.000	1.187

<r²>	54.823
(<r²>)^1/2	7.404

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: wB97X-D/STO-3G

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)