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	hartrees
Energy at 0K	-154.928372
Energy at 298.15K
HF Energy	-154.928372
Nuclear repulsion energy	109.144414

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'	3431	3110	0.90	92.96	0.30	0.47
2	A'	3240	2936	26.32	80.91	0.72	0.84
3	A'	3165	2869	23.31	279.33	0.00	0.00
4	A'	3163	2867	106.11	72.80	0.40	0.58
5	A'	1994	1807	21.20	71.40	0.15	0.26
6	A'	1646	1492	5.02	9.90	0.33	0.50
7	A'	1598	1449	8.39	10.27	0.62	0.76
8	A'	1529	1386	0.39	2.59	0.70	0.82
9	A'	1284	1163	5.64	6.64	0.49	0.66
10	A'	1190	1078	0.61	3.98	0.11	0.20
11	A'	1181	1070	43.02	2.19	0.15	0.26
12	A'	1049	951	3.10	9.65	0.33	0.50
13	A'	1027	931	19.39	9.84	0.24	0.38
14	A'	728	660	0.64	15.49	0.52	0.68
15	A'	349	317	1.69	1.40	0.74	0.85
16	A"	3218	2917	1.25	75.30	0.75	0.86
17	A"	3215	2914	85.03	106.76	0.75	0.86
18	A"	1597	1447	7.76	6.99	0.75	0.86
19	A"	1214	1100	2.54	0.94	0.75	0.86
20	A"	1149	1042	0.83	3.00	0.75	0.86
21	A"	1067	967	1.41	3.78	0.75	0.86
22	A"	843	764	43.43	1.49	0.75	0.86
23	A"	337	305	13.85	0.90	0.75	0.86
24	A"	173	157	0.29	0.23	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.171	0.000
C2	0.004	-1.323	0.000
C3	1.153	-0.366	0.000
C4	-0.883	1.357	0.000
H5	-0.251	-1.861	0.903
H6	-0.251	-1.861	-0.903
H7	2.215	-0.279	0.000
H8	-0.307	2.273	0.000
H9	-1.524	1.346	-0.874
H10	-1.524	1.346	0.874

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4940	1.2723	1.4786	2.2383	2.2383	2.2605	2.1245	2.1136	2.1136
C2	1.4940		1.4953	2.8229	1.0818	1.0818	2.4455	3.6095	3.1971	3.1971
C3	1.2723	1.4953		2.6676	2.2411	2.2411	1.0657	3.0168	3.2961	3.2961
C4	1.4786	2.8229	2.6676		3.4020	3.4020	3.5037	1.0819	1.0839	1.0839
H5	2.2383	1.0818	2.2411	3.4020		1.8056	3.0664	4.2325	3.8815	3.4512
H6	2.2383	1.0818	2.2411	3.4020	1.8056		3.0664	4.2325	3.4512	3.8815
H7	2.2605	2.4455	1.0657	3.5037	3.0664	3.0664		3.5885	4.1698	4.1698
H8	2.1245	3.6095	3.0168	1.0819	4.2325	4.2325	3.5885		1.7617	1.7617
H9	2.1136	3.1971	3.2961	1.0839	3.8815	3.4512	4.1698	1.7617		1.7477
H10	2.1136	3.1971	3.2961	1.0839	3.4512	3.8815	4.1698	1.7617	1.7477

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	50.378	H1	C2	C6	119.825
C2	C3	C6	24.716	C2	C3	C10	73.022
C2	C6	C3	35.307	C2	C6	H4	49.548
C2	C6	H5	33.428	C3	C2	C6	119.976
C3	C6	H4	51.560	C3	C6	H5	66.244
C3	C10	H7	9.440	C3	C10	H8	65.224
C3	C10	H9	74.626	H4	C6	H5	74.611
C6	C3	C10	86.816	H7	C10	H8	58.788
H7	C10	H9	77.903	H8	C10	H9	60.262

All results from a given calculation for C₄H₆ (1-Methylcyclopropene)

using model chemistry: HF/Def2TZVPP

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	-0.040
2	C	-0.089
3	C	-0.174
4	C	-0.126
5	H	0.029
6	H	0.029
7	H	0.145
8	H	0.075
9	H	0.074
10	H	0.074

	x	y	z	Total
	-0.162	0.909	0.000	0.923
CHELPG
AIM
ESP

	x	y	z
x	7.108	-0.490	0.000
y	-0.490	7.334	0.000
z	0.000	0.000	5.115

<r²>	79.537
(<r²>)^1/2	8.918

All results from a given calculation for C4H6 (1-Methylcyclopropene)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₆ (1-Methylcyclopropene)