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	hartrees
Energy at 0K	-117.907985
Energy at 298.15K
HF Energy	-117.907985
Nuclear repulsion energy	70.945032

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'	3219	3107	15.24	66.19	0.60	0.75
2	A'	3137	3027	6.87	164.49	0.11	0.20
3	A'	3130	3020	25.21	21.11	0.25	0.40
4	A'	3107	2998	6.31	92.74	0.66	0.80
5	A'	3023	2917	22.72	214.33	0.03	0.05
6	A'	1715	1655	16.96	38.70	0.05	0.09
7	A'	1485	1433	16.46	4.03	0.54	0.70
8	A'	1443	1393	0.89	20.31	0.40	0.57
9	A'	1398	1349	2.46	2.26	0.69	0.82
10	A'	1324	1277	0.04	20.26	0.27	0.43
11	A'	1189	1147	0.29	0.83	0.66	0.80
12	A'	942	909	4.00	0.18	0.72	0.84
13	A'	932	900	3.34	6.62	0.04	0.08
14	A'	421	406	1.09	2.03	0.34	0.51
15	A"	3074	2967	14.87	85.27	0.75	0.86
16	A"	1470	1419	7.45	4.16	0.75	0.86
17	A"	1067	1030	3.00	1.02	0.75	0.86
18	A"	1026	991	11.04	0.53	0.75	0.86
19	A"	944	911	46.79	2.62	0.75	0.86
20	A"	591	571	12.97	1.12	0.75	0.86
21	A"	206	199	0.52	0.53	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.133	-0.500	0.000
C2	0.000	0.471	0.000
C3	1.286	0.147	0.000
H4	1.609	-0.889	0.000
H5	2.062	0.903	0.000
H6	-0.272	1.524	0.000
H7	-0.776	-1.531	0.000
H8	-1.772	-0.358	0.877
H9	-1.772	-0.358	-0.877

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.4924	2.5043	2.7698	3.4891	2.2000	1.0908	1.0939	1.0939
C2	1.4924		1.3267	2.1073	2.1063	1.0877	2.1474	2.1437	2.1437
C3	2.5043	1.3267		1.0851	1.0830	2.0800	2.6587	3.2210	3.2210
H4	2.7698	2.1073	1.0851		1.8483	3.0602	2.4704	3.5329	3.5329
H5	3.4891	2.1063	1.0830	1.8483		2.4149	3.7386	4.1296	4.1296
H6	2.2000	1.0877	2.0800	3.0602	2.4149		3.0966	2.5616	2.5616
H7	1.0908	2.1474	2.6587	2.4704	3.7386	3.0966		1.7705	1.7705
H8	1.0939	2.1437	3.2210	3.5329	4.1296	2.5616	1.7705		1.7533
H9	1.0939	2.1437	3.2210	3.5329	4.1296	2.5616	1.7705	1.7533

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.233	C1	C2	H6	116.128
C2	C1	H7	111.517	C2	C1	H8	111.032
C2	C1	H9	111.032	C2	C3	H4	121.478
C2	C3	H5	121.551	C3	C2	H6	118.640
H4	C3	H5	116.971	H7	C1	H8	108.269
H7	C1	H9	108.269	H8	C1	H9	106.532

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: B3PW91/aug-cc-pVTZ

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	-0.559
2	C	-0.164
3	C	-0.839
4	H	0.213
5	H	0.371
6	H	0.320
7	H	0.222
8	H	0.218
9	H	0.218

	x	y	z	Total
	-0.427	-0.058	0.000	0.431
CHELPG
AIM
ESP

	x	y	z
x	7.673	0.091	0.000
y	0.091	5.545	0.000
z	0.000	0.000	4.760

<r²>	54.932
(<r²>)^1/2	7.412

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: B3PW91/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)