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	hartrees
Energy at 0K	-19.924173
Energy at 298.15K
HF Energy	-19.924173
Nuclear repulsion energy	40.283835

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'	3411	3063	46.73	62.83	0.56	0.72
2	A'	3350	3008	20.76	129.17	0.32	0.48
3	A'	3327	2987	38.67	44.45	0.31	0.47
4	A'	3295	2959	33.75	69.73	0.75	0.86
5	A'	3212	2885	53.71	172.34	0.03	0.06
6	A'	1866	1676	11.77	38.32	0.14	0.25
7	A'	1619	1454	11.71	13.35	0.69	0.81
8	A'	1575	1415	1.52	14.34	0.71	0.83
9	A'	1531	1375	1.36	8.81	0.49	0.66
10	A'	1421	1276	0.34	23.20	0.34	0.51
11	A'	1282	1151	0.47	6.68	0.68	0.81
12	A'	1004	902	3.36	1.91	0.27	0.43
13	A'	981	881	0.89	10.16	0.23	0.38
14	A'	445	400	0.96	3.49	0.60	0.75
15	A"	3264	2931	60.35	88.61	0.75	0.86
16	A"	1609	1445	7.62	17.04	0.75	0.86
17	A"	1172	1052	9.55	7.24	0.75	0.86
18	A"	1111	998	14.14	0.93	0.75	0.86
19	A"	1052	945	68.02	10.32	0.75	0.86
20	A"	635	570	15.62	5.42	0.75	0.86
21	A"	214	192	0.34	2.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.149	-0.504	0.000
C2	0.000	0.486	0.000
C3	1.302	0.139	0.000
H4	1.618	-0.897	0.000
H5	2.081	0.892	0.000
H6	-0.262	1.538	0.000
H7	-0.788	-1.532	0.000
H8	-1.782	-0.361	0.880
H9	-1.782	-0.361	-0.880

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5172	2.5339	2.7947	3.5194	2.2266	1.0900	1.0932	1.0932
C2	1.5172		1.3472	2.1284	2.1204	1.0839	2.1668	2.1604	2.1604
C3	2.5339	1.3472		1.0831	1.0840	2.0983	2.6754	3.2452	3.2452
H4	2.7947	2.1284	1.0831		1.8484	3.0761	2.4876	3.5519	3.5519
H5	3.5194	2.1204	1.0840	1.8484		2.4305	3.7561	4.1553	4.1553
H6	2.2266	1.0839	2.0983	3.0761	2.4305		3.1150	2.5868	2.5868
H7	1.0900	2.1668	2.6754	2.4876	3.7561	3.1150		1.7704	1.7704
H8	1.0932	2.1604	3.2452	3.5519	4.1553	2.5868	1.7704		1.7607
H9	1.0932	2.1604	3.2452	3.5519	4.1553	2.5868	1.7704	1.7607

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.305	C1	C2	H6	116.765
C2	C1	H7	111.370	C2	C1	H8	110.659
C2	C1	H9	110.659	C2	C3	H4	121.901
C2	C3	H5	121.035	C3	C2	H6	118.930
H4	C3	H5	117.065	H7	C1	H8	108.371
H7	C1	H9	108.371	H8	C1	H9	107.276

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: HF/CEP-31G*

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	-0.408
2	C	-0.079
3	C	-0.486
4	H	0.214
5	H	0.152
6	H	0.244
7	H	0.138
8	H	0.112
9	H	0.112

	x	y	z	Total
	-0.395	-0.022	0.000	0.396
CHELPG
AIM
ESP

	x	y	z
x	6.853	-0.259	0.000
y	-0.259	4.100	0.000
z	0.000	0.000	3.085

<r²>	48.657
(<r²>)^1/2	6.975

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: HF/CEP-31G*

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)